GENERAL INFO

Title: /Water/adducts_water/add_ch3f ch3f-Ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32730
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10FO3S
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1034.91985370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7096 1.8175 -5.5282 7.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0905 -88.6064 -103.9545 -3.2996 4.6779 0.9027

JOB |

Energies

Energy Value Units
SCF Done: -1034.91985370 Eh
Zero-point correction 0.169775 Eh
Thermal correction to Energy 0.185012 Eh
Thermal correction to Enthalpy 0.185956 Eh
Thermal correction to Gibbs Free Energy 0.121040 Eh
Sum of electronic and zero-point Energies -1034.750078 Eh
Sum of electronic and thermal Energies -1034.734842 Eh
Sum of electronic and thermal Enthalpies -1034.733897 Eh
Sum of electronic and thermal Free Energies -1034.798814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7096 1.8175 -5.5282 7.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0905 -88.6064 -103.9545 -3.2996 4.6779 0.9027

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