GENERAL INFO

Title: /DCM/TS_DCM ch3sch3-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33377
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6F3O3S2
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: -1439.79637129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2149 2.1777 -10.1504 13.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5181 -102.2272 -150.9348 2.3111 -19.5566 28.0397

JOB |

Energies

Energy Value Units
SCF Done: -1439.79637129 Eh
Zero-point correction 0.101894 Eh
Thermal correction to Energy 0.115695 Eh
Thermal correction to Enthalpy 0.116639 Eh
Thermal correction to Gibbs Free Energy 0.058410 Eh
Sum of electronic and zero-point Energies -1439.694477 Eh
Sum of electronic and thermal Energies -1439.680677 Eh
Sum of electronic and thermal Enthalpies -1439.679732 Eh
Sum of electronic and thermal Free Energies -1439.737961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2149 2.1777 -10.1504 13.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5181 -102.2272 -150.9348 2.3111 -19.5566 28.0397

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