GENERAL INFO

Title: /S9/S9_opt s9_int2o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3290
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6OS
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -819.789237694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9586 0.6266 0.1490 5.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5693 -65.4970 -70.9687 -3.8494 -1.4005 -3.9593

JOB |

Energies

Energy Value Units
SCF Done: -819.789237694 Eh
Zero-point correction 0.123864 Eh
Thermal correction to Energy 0.133346 Eh
Thermal correction to Enthalpy 0.134290 Eh
Thermal correction to Gibbs Free Energy 0.087501 Eh
Sum of electronic and zero-point Energies -819.665374 Eh
Sum of electronic and thermal Energies -819.655892 Eh
Sum of electronic and thermal Enthalpies -819.654947 Eh
Sum of electronic and thermal Free Energies -819.701737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9586 0.6266 0.1490 5.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5693 -65.4970 -70.9687 -3.8494 -1.4005 -3.9593

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