GENERAL INFO

Title: /C_S PhSPr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329777
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jesus, Jover
Formula: C9H12S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -748.541636103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1218 1.6718 -0.5793 1.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0704 -38.7809 -69.1473 14.1799 -10.4059 0.4090

JOB |

Energies

Energy Value Units
SCF Done: -748.541636103 Eh
Zero-point correction 0.186007 Eh
Thermal correction to Energy 0.196380 Eh
Thermal correction to Enthalpy 0.197324 Eh
Thermal correction to Gibbs Free Energy 0.148653 Eh
Sum of electronic and zero-point Energies -748.355629 Eh
Sum of electronic and thermal Energies -748.345256 Eh
Sum of electronic and thermal Enthalpies -748.344312 Eh
Sum of electronic and thermal Free Energies -748.392983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1218 1.6718 -0.5793 1.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0704 -38.7809 -69.1473 14.1799 -10.4059 0.4090

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