GENERAL INFO

Title: /S3H/S3H_opt h3_1ts3oa_fixed
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3361
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

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: -1616.85873172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6145 3.8955 4.1141 13.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0833 -139.8333 -98.0123 -19.8727 -9.8154 -4.7186

JOB |

Energies

Energy Value Units
SCF Done: -1616.85873172 Eh
Zero-point correction 0.133964 Eh
Thermal correction to Energy 0.148489 Eh
Thermal correction to Enthalpy 0.149434 Eh
Thermal correction to Gibbs Free Energy 0.087910 Eh
Sum of electronic and zero-point Energies -1616.724768 Eh
Sum of electronic and thermal Energies -1616.710242 Eh
Sum of electronic and thermal Enthalpies -1616.709298 Eh
Sum of electronic and thermal Free Energies -1616.770821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6145 3.8955 4.1141 13.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0833 -139.8333 -98.0123 -19.8727 -9.8154 -4.7186

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