GENERAL INFO

Title: /DCM/TS_DCM ch3sch2ch3-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33388
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8F3O3S2
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1479.12327225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9205 9.1171 -5.0067 15.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5701 -112.6886 -130.7800 10.5278 15.5167 16.4269

JOB |

Energies

Energy Value Units
SCF Done: -1479.12327225 Eh
Zero-point correction 0.130478 Eh
Thermal correction to Energy 0.145532 Eh
Thermal correction to Enthalpy 0.146476 Eh
Thermal correction to Gibbs Free Energy 0.084569 Eh
Sum of electronic and zero-point Energies -1478.992794 Eh
Sum of electronic and thermal Energies -1478.977740 Eh
Sum of electronic and thermal Enthalpies -1478.976796 Eh
Sum of electronic and thermal Free Energies -1479.038703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9205 9.1171 -5.0067 15.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5701 -112.6886 -130.7800 10.5278 15.5167 16.4269

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