GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32516
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4FS
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: -538.767306490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6269 0.9594 0.0107 14.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4143 -26.4132 -30.5387 -3.0877 -0.0134 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -538.767306490 Eh
Zero-point correction 0.046220 Eh
Thermal correction to Energy 0.052303 Eh
Thermal correction to Enthalpy 0.053247 Eh
Thermal correction to Gibbs Free Energy 0.015285 Eh
Sum of electronic and zero-point Energies -538.721086 Eh
Sum of electronic and thermal Energies -538.715003 Eh
Sum of electronic and thermal Enthalpies -538.714059 Eh
Sum of electronic and thermal Free Energies -538.752022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6269 0.9594 0.0107 14.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4143 -26.4132 -30.5387 -3.0877 -0.0134 0.0193

Report data Creative Commons License
This HTML file Creative Commons License