GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3f ch3f-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33178
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4FS
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

Full point group
Full point group C1 NOp 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: -538.741124692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6097 0.8242 -0.0063 6.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7686 -32.9319 -33.2493 1.4343 -0.2257 -0.0263

JOB |

Energies

Energy Value Units
SCF Done: -538.741124692 Eh
Zero-point correction 0.045723 Eh
Thermal correction to Energy 0.052629 Eh
Thermal correction to Enthalpy 0.053573 Eh
Thermal correction to Gibbs Free Energy 0.013436 Eh
Sum of electronic and zero-point Energies -538.695402 Eh
Sum of electronic and thermal Energies -538.688496 Eh
Sum of electronic and thermal Enthalpies -538.687552 Eh
Sum of electronic and thermal Free Energies -538.727689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6097 0.8242 -0.0063 6.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7686 -32.9319 -33.2493 1.4343 -0.2257 -0.0263

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