GENERAL INFO

Title: /DCM/TS_DCM ch3br-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33250
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4BrS
Calculation type: Geometry optimization TS
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: -452.038961785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2388 1.0916 0.0000 5.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5868 -40.0577 -44.4169 -4.2019 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -452.038961785 Eh
Zero-point correction 0.043403 Eh
Thermal correction to Energy 0.049430 Eh
Thermal correction to Enthalpy 0.050374 Eh
Thermal correction to Gibbs Free Energy 0.012366 Eh
Sum of electronic and zero-point Energies -451.995559 Eh
Sum of electronic and thermal Energies -451.989532 Eh
Sum of electronic and thermal Enthalpies -451.988588 Eh
Sum of electronic and thermal Free Energies -452.026596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2388 1.0916 0.0000 5.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5868 -40.0577 -44.4169 -4.2019 -0.0000 0.0000

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