GENERAL INFO

Title: /S3H/S3H_sp h3_1int4o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3351
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: -1616.89956306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8853 -3.9610 -0.2351 9.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4227 -123.1645 -101.7292 -4.0852 0.8700 -6.1509

JOB |

Energies

Energy Value Units
SCF Done: -1616.89956306 Eh
Zero-point correction 0.135695 Eh
Thermal correction to Energy 0.148310 Eh
Thermal correction to Enthalpy 0.149254 Eh
Thermal correction to Gibbs Free Energy 0.095044 Eh
Sum of electronic and zero-point Energies -1616.763868 Eh
Sum of electronic and thermal Energies -1616.751253 Eh
Sum of electronic and thermal Enthalpies -1616.750309 Eh
Sum of electronic and thermal Free Energies -1616.804519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8853 -3.9610 -0.2351 9.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4227 -123.1645 -101.7292 -4.0852 0.8700 -6.1509

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