GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32513
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5OS
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: -514.710158984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2139 1.7598 0.1960 12.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1291 -29.5078 -33.0676 -1.7954 0.5859 0.0228

JOB |

Energies

Energy Value Units
SCF Done: -514.710158984 Eh
Zero-point correction 0.055490 Eh
Thermal correction to Energy 0.062850 Eh
Thermal correction to Enthalpy 0.063794 Eh
Thermal correction to Gibbs Free Energy 0.023338 Eh
Sum of electronic and zero-point Energies -514.654669 Eh
Sum of electronic and thermal Energies -514.647309 Eh
Sum of electronic and thermal Enthalpies -514.646365 Eh
Sum of electronic and thermal Free Energies -514.686821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2139 1.7598 0.1960 12.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1291 -29.5078 -33.0676 -1.7954 0.5859 0.0228

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