GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32512
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5S2
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: -837.691938813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9688 -1.8527 0.0032 11.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1391 -41.0401 -44.6397 -2.3281 -0.0531 0.0488

JOB |

Energies

Energy Value Units
SCF Done: -837.691938813 Eh
Zero-point correction 0.052545 Eh
Thermal correction to Energy 0.060086 Eh
Thermal correction to Enthalpy 0.061030 Eh
Thermal correction to Gibbs Free Energy 0.018966 Eh
Sum of electronic and zero-point Energies -837.639393 Eh
Sum of electronic and thermal Energies -837.631853 Eh
Sum of electronic and thermal Enthalpies -837.630909 Eh
Sum of electronic and thermal Free Energies -837.672973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9688 -1.8527 0.0032 11.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1391 -41.0401 -44.6397 -2.3281 -0.0531 0.0488

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