GENERAL INFO

Title: /Water/adducts_water/add_ch3sch3 ch3sch3-cf3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32503
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6F3S
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: -815.898735642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8240 2.6135 0.3815 11.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8641 -54.2735 -56.2564 -5.4092 0.4998 0.1793

JOB |

Energies

Energy Value Units
SCF Done: -815.898735642 Eh
Zero-point correction 0.085050 Eh
Thermal correction to Energy 0.096002 Eh
Thermal correction to Enthalpy 0.096946 Eh
Thermal correction to Gibbs Free Energy 0.043143 Eh
Sum of electronic and zero-point Energies -815.813685 Eh
Sum of electronic and thermal Energies -815.802734 Eh
Sum of electronic and thermal Enthalpies -815.801789 Eh
Sum of electronic and thermal Free Energies -815.855592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8240 2.6135 0.3815 11.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8641 -54.2735 -56.2564 -5.4092 0.4998 0.1793

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