GENERAL INFO

Title: /S9/S9_opt s9_int3ob
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3289
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: -819.790792678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9571 -3.1717 -0.0074 4.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7005 -62.3030 -73.1595 4.1589 0.0125 -0.0227

JOB |

Energies

Energy Value Units
SCF Done: -819.790792678 Eh
Zero-point correction 0.124309 Eh
Thermal correction to Energy 0.133369 Eh
Thermal correction to Enthalpy 0.134313 Eh
Thermal correction to Gibbs Free Energy 0.088051 Eh
Sum of electronic and zero-point Energies -819.666484 Eh
Sum of electronic and thermal Energies -819.657424 Eh
Sum of electronic and thermal Enthalpies -819.656480 Eh
Sum of electronic and thermal Free Energies -819.702741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9571 -3.1716 -0.0074 4.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7005 -62.3030 -73.1595 4.1589 0.0125 -0.0227

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