GENERAL INFO

Title: /Water/adducts_water/add_ch3br ch3br-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32700
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: -452.053225039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7932 -0.2984 0.0155 13.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1427 -44.5780 -44.5985 0.8103 -0.1058 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -452.053225039 Eh
Zero-point correction 0.043647 Eh
Thermal correction to Energy 0.050875 Eh
Thermal correction to Enthalpy 0.051819 Eh
Thermal correction to Gibbs Free Energy 0.008040 Eh
Sum of electronic and zero-point Energies -452.009578 Eh
Sum of electronic and thermal Energies -452.002350 Eh
Sum of electronic and thermal Enthalpies -452.001406 Eh
Sum of electronic and thermal Free Energies -452.045185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7932 -0.2984 0.0155 13.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1427 -44.5779 -44.5985 0.8103 -0.1058 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License