GENERAL INFO

Title: /Water/EG_LG_water sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32764
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5S
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: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -477.586295063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6664 -4.9991 -0.7207 5.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7976 -39.8001 -31.8188 0.0846 0.2473 0.6369

JOB |

Energies

Energy Value Units
SCF Done: -477.586295063 Eh
Zero-point correction 0.065316 Eh
Thermal correction to Energy 0.069343 Eh
Thermal correction to Enthalpy 0.070287 Eh
Thermal correction to Gibbs Free Energy 0.039173 Eh
Sum of electronic and zero-point Energies -477.520979 Eh
Sum of electronic and thermal Energies -477.516952 Eh
Sum of electronic and thermal Enthalpies -477.516008 Eh
Sum of electronic and thermal Free Energies -477.547122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6664 -4.9991 -0.7207 5.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7976 -39.8001 -31.8188 0.0846 0.2473 0.6369

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