GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33017
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -491.410098938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2139 1.5555 0.0289 11.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6082 -49.1825 -50.6931 8.5058 0.0272 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -491.410098938 Eh
Zero-point correction 0.075896 Eh
Thermal correction to Energy 0.083405 Eh
Thermal correction to Enthalpy 0.084349 Eh
Thermal correction to Gibbs Free Energy 0.039199 Eh
Sum of electronic and zero-point Energies -491.334203 Eh
Sum of electronic and thermal Energies -491.326694 Eh
Sum of electronic and thermal Enthalpies -491.325750 Eh
Sum of electronic and thermal Free Energies -491.370900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2139 1.5555 0.0289 11.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6082 -49.1825 -50.6931 8.5058 0.0272 -0.0128

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