GENERAL INFO

Title: /S7F/S7F_opt f7_1int1o
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3349
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS7
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: -3308.69959775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3484 6.6146 3.8037 13.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7490 -180.8374 -163.2824 31.7450 13.1933 -10.0704

JOB |

Energies

Energy Value Units
SCF Done: -3308.69959775 Eh
Zero-point correction 0.134224 Eh
Thermal correction to Energy 0.154934 Eh
Thermal correction to Enthalpy 0.155878 Eh
Thermal correction to Gibbs Free Energy 0.077438 Eh
Sum of electronic and zero-point Energies -3308.565374 Eh
Sum of electronic and thermal Energies -3308.544664 Eh
Sum of electronic and thermal Enthalpies -3308.543719 Eh
Sum of electronic and thermal Free Energies -3308.622160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3484 6.6146 3.8036 13.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7490 -180.8374 -163.2824 31.7450 13.1933 -10.0704

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