GENERAL INFO

Title: /S8F/S8F_opt f8_1int4s
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3326
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS8
Calculation type: Geometry optimization Minimum
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: -3706.92927164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5673 3.3834 -3.6765 14.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8035 -178.8335 -177.3269 1.9017 -7.7586 4.8205

JOB |

Energies

Energy Value Units
SCF Done: -3706.92927164 Eh
Zero-point correction 0.138146 Eh
Thermal correction to Energy 0.159689 Eh
Thermal correction to Enthalpy 0.160634 Eh
Thermal correction to Gibbs Free Energy 0.081683 Eh
Sum of electronic and zero-point Energies -3706.791125 Eh
Sum of electronic and thermal Energies -3706.769582 Eh
Sum of electronic and thermal Enthalpies -3706.768638 Eh
Sum of electronic and thermal Free Energies -3706.847588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5673 3.3834 -3.6765 14.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8035 -178.8335 -177.3269 1.9017 -7.7586 4.8205

Report data Creative Commons License
This HTML file Creative Commons License