GENERAL INFO

Title: /S3H/S3H_opt h3_1int3oa
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3366
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H7OS3
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: -1 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: -1616.89537995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6588 -7.0405 -0.0066 11.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9703 -144.2063 -98.0608 6.1629 -1.2175 -4.2810

JOB |

Energies

Energy Value Units
SCF Done: -1616.89537995 Eh
Zero-point correction 0.135461 Eh
Thermal correction to Energy 0.148236 Eh
Thermal correction to Enthalpy 0.149181 Eh
Thermal correction to Gibbs Free Energy 0.093956 Eh
Sum of electronic and zero-point Energies -1616.759919 Eh
Sum of electronic and thermal Energies -1616.747143 Eh
Sum of electronic and thermal Enthalpies -1616.746199 Eh
Sum of electronic and thermal Free Energies -1616.801424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6588 -7.0405 -0.0066 11.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9703 -144.2063 -98.0608 6.1629 -1.2175 -4.2810

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