GENERAL INFO

Title: /S8F/S8F_opt f8_1int3oa
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3335
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: -3706.94126175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3751 10.1653 -0.0794 18.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0432 -178.8790 -172.4427 30.1600 18.0863 -3.1376

JOB |

Energies

Energy Value Units
SCF Done: -3706.94126175 Eh
Zero-point correction 0.137900 Eh
Thermal correction to Energy 0.159849 Eh
Thermal correction to Enthalpy 0.160793 Eh
Thermal correction to Gibbs Free Energy 0.080626 Eh
Sum of electronic and zero-point Energies -3706.803362 Eh
Sum of electronic and thermal Energies -3706.781413 Eh
Sum of electronic and thermal Enthalpies -3706.780469 Eh
Sum of electronic and thermal Free Energies -3706.860635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.3751 10.1653 -0.0794 18.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0431 -178.8790 -172.4427 30.1600 18.0863 -3.1376

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