GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32514
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7OS
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: -554.011083090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8626 -1.4272 0.1540 8.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3472 -36.0463 -39.6204 -4.1383 -1.2062 0.0500

JOB |

Energies

Energy Value Units
SCF Done: -554.011083090 Eh
Zero-point correction 0.085099 Eh
Thermal correction to Energy 0.093302 Eh
Thermal correction to Enthalpy 0.094246 Eh
Thermal correction to Gibbs Free Energy 0.050429 Eh
Sum of electronic and zero-point Energies -553.925985 Eh
Sum of electronic and thermal Energies -553.917781 Eh
Sum of electronic and thermal Enthalpies -553.916837 Eh
Sum of electronic and thermal Free Energies -553.960654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8626 -1.4272 0.1540 8.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3472 -36.0463 -39.6204 -4.1383 -1.2062 0.0500

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