GENERAL INFO

Title: /Water/TS_water ch3cf3-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32257
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3S
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: -776.541242007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2238 -1.1651 0.0141 4.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2905 -46.2677 -50.4714 -5.1401 0.0356 -0.0318

JOB |

Energies

Energy Value Units
SCF Done: -776.541242007 Eh
Zero-point correction 0.054441 Eh
Thermal correction to Energy 0.063229 Eh
Thermal correction to Enthalpy 0.064173 Eh
Thermal correction to Gibbs Free Energy 0.018449 Eh
Sum of electronic and zero-point Energies -776.486801 Eh
Sum of electronic and thermal Energies -776.478013 Eh
Sum of electronic and thermal Enthalpies -776.477069 Eh
Sum of electronic and thermal Free Energies -776.522793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2238 -1.1651 0.0141 4.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2905 -46.2677 -50.4714 -5.1401 0.0356 -0.0318

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