GENERAL INFO

Title: /Water/EG_LG_water sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32763
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3S
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: -438.260303646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0004 -2.0494 2.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6847 -27.6848 -24.7451 -0.0004 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -438.260303646 Eh
Zero-point correction 0.036413 Eh
Thermal correction to Energy 0.039478 Eh
Thermal correction to Enthalpy 0.040422 Eh
Thermal correction to Gibbs Free Energy 0.012789 Eh
Sum of electronic and zero-point Energies -438.223891 Eh
Sum of electronic and thermal Energies -438.220825 Eh
Sum of electronic and thermal Enthalpies -438.219881 Eh
Sum of electronic and thermal Free Energies -438.247515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0004 -2.0494 2.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6847 -27.6848 -24.7451 -0.0004 -0.0004 0.0004

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