GENERAL INFO

Title: /OPTFREQ TS_C2C3P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1069
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 69 H 13 N 1 O 2 S 1
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3240.49682731 Eh

Spin

S^2

S**2 before annihilation = 2.0381

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6520 -0.2070 1.1249 4.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.9909 -415.3501 -417.7872 1.8955 -22.2316 -0.3585

JOB |

Energies

Energy Value Units
SCF Done: -3240.49682731 Eh
Zero-point correction 0.583873 Eh
Thermal correction to Energy 0.618660 Eh
Thermal correction to Enthalpy 0.619604 Eh
Thermal correction to Gibbs Free Energy 0.523871 Eh
Sum of electronic and zero-point Energies -3239.912954 Eh
Sum of electronic and thermal Energies -3239.878168 Eh
Sum of electronic and thermal Enthalpies -3239.877224 Eh
Sum of electronic and thermal Free Energies -3239.972956 Eh

Spin

S^2

S**2 before annihilation = 2.0381

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5996 0.3192 1.8986 5.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-397.1656 -414.8323 -422.2642 -5.6636 -23.2657 2.0018

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