GENERAL INFO

Title: /Water/adducts_water/add_ch3oTs ch3oTs-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32618
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H10F3O3S
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: -1272.69865414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6566 0.3447 -26.3245 26.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7416 -120.5775 -161.2824 2.4137 -34.2956 18.1230

JOB |

Energies

Energy Value Units
SCF Done: -1272.69865414 Eh
Zero-point correction 0.179049 Eh
Thermal correction to Energy 0.197556 Eh
Thermal correction to Enthalpy 0.198500 Eh
Thermal correction to Gibbs Free Energy 0.124504 Eh
Sum of electronic and zero-point Energies -1272.519605 Eh
Sum of electronic and thermal Energies -1272.501098 Eh
Sum of electronic and thermal Enthalpies -1272.500154 Eh
Sum of electronic and thermal Free Energies -1272.574150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6566 0.3447 -26.3245 26.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7416 -120.5775 -161.2824 2.4137 -34.2956 18.1230

Report data Creative Commons License
This HTML file Creative Commons License