GENERAL INFO

Title: ch3br-s-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67103
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3BrS
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: -2 1

Full point group
Full point group CS NOp 2

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: -451.529046429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7826 -24.0238 0.0000 24.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5175 -162.8381 -50.4024 -3.4871 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.529046429 Eh
Zero-point correction 0.035988 Eh
Thermal correction to Energy 0.041041 Eh
Thermal correction to Enthalpy 0.041985 Eh
Thermal correction to Gibbs Free Energy 0.006174 Eh
Sum of electronic and zero-point Energies -451.493058 Eh
Sum of electronic and thermal Energies -451.488006 Eh
Sum of electronic and thermal Enthalpies -451.487061 Eh
Sum of electronic and thermal Free Energies -451.522872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7826 -24.0238 0.0000 24.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5175 -162.8381 -50.4024 -3.4871 0.0000 -0.0000

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