GENERAL INFO

Title: /Water/TS_water ch3br-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32430
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -452.039596915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1960 1.1568 0.0000 5.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6695 -40.0052 -44.4193 4.3582 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -452.039596915 Eh
Zero-point correction 0.043408 Eh
Thermal correction to Energy 0.049456 Eh
Thermal correction to Enthalpy 0.050400 Eh
Thermal correction to Gibbs Free Energy 0.012215 Eh
Sum of electronic and zero-point Energies -451.996189 Eh
Sum of electronic and thermal Energies -451.990141 Eh
Sum of electronic and thermal Enthalpies -451.989196 Eh
Sum of electronic and thermal Free Energies -452.027382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1960 1.1568 0.0000 5.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6695 -40.0052 -44.4192 4.3582 0.0001 -0.0000

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