GENERAL INFO

Title: /OPTFREQ A9
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1081
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 69 H 13 N 1 O 2 S 1
Calculation type: Single point Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3240.58407820 Eh
Zero-point correction 0.589120 Eh
Thermal correction to Energy 0.622656 Eh
Thermal correction to Enthalpy 0.623600 Eh
Thermal correction to Gibbs Free Energy 0.533190 Eh
Sum of electronic and zero-point Energies -3239.994958 Eh
Sum of electronic and thermal Energies -3239.961423 Eh
Sum of electronic and thermal Enthalpies -3239.960478 Eh
Sum of electronic and thermal Free Energies -3240.050888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1993 0.0001 2.2788 2.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.1865 -414.8306 -415.0603 0.0011 24.3226 0.0003

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