GENERAL INFO

Title: /DCM/TS_DCM ch3cf3-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33484
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -776.540877354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6914 1.0978 -0.0197 2.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0120 -46.3122 -50.4605 4.2489 -0.0303 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -776.540877354 Eh
Zero-point correction 0.054578 Eh
Thermal correction to Energy 0.063295 Eh
Thermal correction to Enthalpy 0.064240 Eh
Thermal correction to Gibbs Free Energy 0.018992 Eh
Sum of electronic and zero-point Energies -776.486299 Eh
Sum of electronic and thermal Energies -776.477582 Eh
Sum of electronic and thermal Enthalpies -776.476638 Eh
Sum of electronic and thermal Free Energies -776.521885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6914 1.0978 -0.0197 2.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0120 -46.3122 -50.4605 4.2489 -0.0303 -0.0092

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