GENERAL INFO
Title:
/OPTFREQ DIYNE
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/1062
Program:
Gaussian 09 AM64L-G09RevD.01
Author:
Artigas, Albert
Formula:
C 9 H 13 N 1 O 2 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-954.025450047
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.7553
0.0008
0.5346
5.7801
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.1691
-85.3929
-75.9618
-0.1512
-5.0846
0.3068
JOB
|
Energies
Energy
Value
Units
SCF Done:
-954.025450047
Eh
Zero-point correction
0.204161
Eh
Thermal correction to Energy
0.220481
Eh
Thermal correction to Enthalpy
0.221425
Eh
Thermal correction to Gibbs Free Energy
0.157960
Eh
Sum of electronic and zero-point Energies
-953.821289
Eh
Sum of electronic and thermal Energies
-953.804969
Eh
Sum of electronic and thermal Enthalpies
-953.804025
Eh
Sum of electronic and thermal Free Energies
-953.867490
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.0319
30.8082
40.7201
47.8423
59.5896
64.6176
92.9687
186.7110
188.7470
197.6971
207.2403
244.7016
265.1759
292.1166
312.8047
342.6395
354.8582
365.7832
370.6092
407.8440
421.7720
462.8447
535.2321
553.0684
674.6485
728.8898
757.1474
775.6803
900.0299
938.2246
961.8000
962.4786
1034.8366
1036.3179
1038.0346
1039.8996
1068.9144
1094.2079
1141.5394
1162.6302
1181.5156
1278.3223
1292.3162
1309.1659
1340.4832
1353.8893
1368.6443
1391.5946
1395.5657
1418.8903
1425.4485
1431.7457
1440.5397
1443.5512
1444.7190
1447.1262
1448.4312
2364.0201
2365.1594
3020.0523
3020.7114
3031.9759
3033.3514
3057.1564
3087.8817
3088.9889
3092.3432
3092.6712
3099.3812
3100.2495
3175.6575
3187.1504
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.7553
0.0008
0.5346
5.7801
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.1690
-85.3929
-75.9619
-0.1512
-5.0846
0.3068
Report data
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