GENERAL INFO

Title: /Water/adducts_water/add_ch3sch3 ch3sch3-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32501
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6FS
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: -578.092130256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0733 1.6298 0.0095 15.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7599 -32.2279 -36.6439 -4.0966 -0.0310 0.0200

JOB |

Energies

Energy Value Units
SCF Done: -578.092130256 Eh
Zero-point correction 0.076113 Eh
Thermal correction to Energy 0.083459 Eh
Thermal correction to Enthalpy 0.084403 Eh
Thermal correction to Gibbs Free Energy 0.042388 Eh
Sum of electronic and zero-point Energies -578.016018 Eh
Sum of electronic and thermal Energies -578.008672 Eh
Sum of electronic and thermal Enthalpies -578.007727 Eh
Sum of electronic and thermal Free Energies -578.049742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0733 1.6298 0.0095 15.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7599 -32.2279 -36.6439 -4.0966 -0.0310 0.0200

Report data Creative Commons License
This HTML file Creative Commons License