GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32511
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7S2
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: -876.999130440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4602 -4.2943 0.3264 10.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3167 -48.7291 -50.9642 5.2243 -0.9225 0.2274

JOB |

Energies

Energy Value Units
SCF Done: -876.999130440 Eh
Zero-point correction 0.082756 Eh
Thermal correction to Energy 0.091768 Eh
Thermal correction to Enthalpy 0.092712 Eh
Thermal correction to Gibbs Free Energy 0.044138 Eh
Sum of electronic and zero-point Energies -876.916374 Eh
Sum of electronic and thermal Energies -876.907362 Eh
Sum of electronic and thermal Enthalpies -876.906418 Eh
Sum of electronic and thermal Free Energies -876.954992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4602 -4.2943 0.3264 10.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3167 -48.7291 -50.9642 5.2243 -0.9225 0.2274

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