GENERAL INFO

Title: /Water/TS_water ch3f-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32268
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4FS
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

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: -538.718925100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2716 1.1874 -0.0006 1.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9789 -27.6065 -31.9266 2.9094 -0.0022 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -538.718925100 Eh
Zero-point correction 0.044700 Eh
Thermal correction to Energy 0.050244 Eh
Thermal correction to Enthalpy 0.051188 Eh
Thermal correction to Gibbs Free Energy 0.016322 Eh
Sum of electronic and zero-point Energies -538.674225 Eh
Sum of electronic and thermal Energies -538.668681 Eh
Sum of electronic and thermal Enthalpies -538.667737 Eh
Sum of electronic and thermal Free Energies -538.702604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2716 1.1874 -0.0006 1.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9789 -27.6065 -31.9266 2.9094 -0.0022 -0.0010

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