GENERAL INFO

Title: /Water/TS_water ch3sch3-br-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32451
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6BrS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -491.353136529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8228 2.9601 -0.0000 4.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3989 -50.3735 -50.6893 -11.5316 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -491.353136529 Eh
Zero-point correction 0.073881 Eh
Thermal correction to Energy 0.081137 Eh
Thermal correction to Enthalpy 0.082081 Eh
Thermal correction to Gibbs Free Energy 0.039933 Eh
Sum of electronic and zero-point Energies -491.279255 Eh
Sum of electronic and thermal Energies -491.272000 Eh
Sum of electronic and thermal Enthalpies -491.271056 Eh
Sum of electronic and thermal Free Energies -491.313204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8228 2.9601 -0.0000 4.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3989 -50.3735 -50.6893 -11.5316 -0.0000 0.0000

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