GENERAL INFO

Title: /Water/adducts_water/add_ch3br ch3br-sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32699
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6BrS
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: -491.360439703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2443 0.5051 0.0252 10.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5370 -50.8642 -50.8975 0.7710 0.0979 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -491.360439703 Eh
Zero-point correction 0.074077 Eh
Thermal correction to Energy 0.082585 Eh
Thermal correction to Enthalpy 0.083529 Eh
Thermal correction to Gibbs Free Energy 0.035083 Eh
Sum of electronic and zero-point Energies -491.286363 Eh
Sum of electronic and thermal Energies -491.277855 Eh
Sum of electronic and thermal Enthalpies -491.276910 Eh
Sum of electronic and thermal Free Energies -491.325357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2443 0.5051 0.0252 10.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5370 -50.8642 -50.8975 0.7710 0.0979 -0.0010

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