GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sh ch3sh-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32939
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3S
Calculation type: Geometry optimization Minimum
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: -776.572314364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7678 -0.0947 -0.0994 4.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3666 -50.1931 -46.1882 -0.2790 7.4164 -0.2462

JOB |

Energies

Energy Value Units
SCF Done: -776.572314364 Eh
Zero-point correction 0.055787 Eh
Thermal correction to Energy 0.065052 Eh
Thermal correction to Enthalpy 0.065997 Eh
Thermal correction to Gibbs Free Energy 0.018799 Eh
Sum of electronic and zero-point Energies -776.516527 Eh
Sum of electronic and thermal Energies -776.507262 Eh
Sum of electronic and thermal Enthalpies -776.506318 Eh
Sum of electronic and thermal Free Energies -776.553516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7678 -0.0947 -0.0994 4.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3666 -50.1931 -46.1882 -0.2790 7.4164 -0.2462

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