GENERAL INFO

Title: /DCM/TS_DCM ch3f-Ts-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33357
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10FO3S
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: -1034.86391835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0342 -1.1307 -5.7772 13.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5572 -95.2988 -139.2959 -7.5780 -8.2715 14.4961

JOB |

Energies

Energy Value Units
SCF Done: -1034.86391835 Eh
Zero-point correction 0.169370 Eh
Thermal correction to Energy 0.183168 Eh
Thermal correction to Enthalpy 0.184112 Eh
Thermal correction to Gibbs Free Energy 0.126394 Eh
Sum of electronic and zero-point Energies -1034.694548 Eh
Sum of electronic and thermal Energies -1034.680751 Eh
Sum of electronic and thermal Enthalpies -1034.679806 Eh
Sum of electronic and thermal Free Energies -1034.737525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0342 -1.1307 -5.7772 13.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5572 -95.2988 -139.2959 -7.5780 -8.2715 14.4961

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