GENERAL INFO

Title: /S3H/S3H_opt h3_1int1o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3370
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: -1616.83720742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5423 -2.3723 0.0345 6.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7980 -107.0009 -104.9618 -1.6904 4.0690 -4.1898

JOB |

Energies

Energy Value Units
SCF Done: -1616.83720742 Eh
Zero-point correction 0.134846 Eh
Thermal correction to Energy 0.147355 Eh
Thermal correction to Enthalpy 0.148299 Eh
Thermal correction to Gibbs Free Energy 0.093727 Eh
Sum of electronic and zero-point Energies -1616.702362 Eh
Sum of electronic and thermal Energies -1616.689852 Eh
Sum of electronic and thermal Enthalpies -1616.688908 Eh
Sum of electronic and thermal Free Energies -1616.743481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5423 -2.3723 0.0345 6.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7980 -107.0009 -104.9618 -1.6904 4.0690 -4.1898

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