GENERAL INFO

Title: /DCM/TS_DCM ch3sh-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33389
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3O3S2
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: -1400.48268146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6693 -1.7692 -11.3794 13.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0325 -86.8555 -160.7443 -4.3880 -14.8643 8.6186

JOB |

Energies

Energy Value Units
SCF Done: -1400.48268146 Eh
Zero-point correction 0.071011 Eh
Thermal correction to Energy 0.083833 Eh
Thermal correction to Enthalpy 0.084778 Eh
Thermal correction to Gibbs Free Energy 0.028264 Eh
Sum of electronic and zero-point Energies -1400.411671 Eh
Sum of electronic and thermal Energies -1400.398848 Eh
Sum of electronic and thermal Enthalpies -1400.397904 Eh
Sum of electronic and thermal Free Energies -1400.454417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6693 -1.7692 -11.3794 13.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0325 -86.8555 -160.7443 -4.3880 -14.8643 8.6186

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