GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32520
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4BrS
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

Full point group
Full point group C1 NOp 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: -452.085375600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8485 1.1267 0.1919 7.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6665 -40.6403 -44.5798 5.0005 0.2995 0.0896

JOB |

Energies

Energy Value Units
SCF Done: -452.085375600 Eh
Zero-point correction 0.046039 Eh
Thermal correction to Energy 0.052221 Eh
Thermal correction to Enthalpy 0.053166 Eh
Thermal correction to Gibbs Free Energy 0.012872 Eh
Sum of electronic and zero-point Energies -452.039337 Eh
Sum of electronic and thermal Energies -452.033154 Eh
Sum of electronic and thermal Enthalpies -452.032210 Eh
Sum of electronic and thermal Free Energies -452.072504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8485 1.1267 0.1919 7.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6665 -40.6403 -44.5798 5.0005 0.2995 0.0896

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