GENERAL INFO

Title: /S8F/S8F_opt f8_1ts1n
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3332
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS8
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -3706.85856368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0458 -6.2849 -5.2272 11.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3875 -175.5450 -184.2317 11.5937 13.8000 -13.5942

JOB |

Energies

Energy Value Units
SCF Done: -3706.85856368 Eh
Zero-point correction 0.134739 Eh
Thermal correction to Energy 0.156818 Eh
Thermal correction to Enthalpy 0.157762 Eh
Thermal correction to Gibbs Free Energy 0.075897 Eh
Sum of electronic and zero-point Energies -3706.723825 Eh
Sum of electronic and thermal Energies -3706.701746 Eh
Sum of electronic and thermal Enthalpies -3706.700802 Eh
Sum of electronic and thermal Free Energies -3706.782667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0458 -6.2849 -5.2272 11.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3875 -175.5450 -184.2317 11.5937 13.8000 -13.5942

Report data Creative Commons License
This HTML file Creative Commons License