GENERAL INFO

Title: /OPTFREQ TS_C1C2P
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1071
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 69 H 13 N 1 O 2 S 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3240.47115297 Eh
Zero-point correction 0.582552 Eh
Thermal correction to Energy 0.617795 Eh
Thermal correction to Enthalpy 0.618739 Eh
Thermal correction to Gibbs Free Energy 0.521961 Eh
Sum of electronic and zero-point Energies -3239.888601 Eh
Sum of electronic and thermal Energies -3239.853358 Eh
Sum of electronic and thermal Enthalpies -3239.852414 Eh
Sum of electronic and thermal Free Energies -3239.949192 Eh

Spin

S^2

S**2 before annihilation = 2.0354

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7292 -1.6514 0.3241 4.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.6826 -413.6268 -416.9092 16.5287 -14.1314 -5.4942

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