GENERAL INFO

Title: /S2F/SF2_opt f2_1int3oa
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3396
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: C9H6FOS2
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: -1317.90305853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8273 1.3848 -0.0588 13.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2330 -116.2623 -86.8372 -13.7586 1.1661 4.7205

JOB |

Energies

Energy Value Units
SCF Done: -1317.90305853 Eh
Zero-point correction 0.127976 Eh
Thermal correction to Energy 0.140015 Eh
Thermal correction to Enthalpy 0.140959 Eh
Thermal correction to Gibbs Free Energy 0.087791 Eh
Sum of electronic and zero-point Energies -1317.775083 Eh
Sum of electronic and thermal Energies -1317.763044 Eh
Sum of electronic and thermal Enthalpies -1317.762100 Eh
Sum of electronic and thermal Free Energies -1317.815268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8273 1.3848 -0.0588 13.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2330 -116.2623 -86.8372 -13.7586 1.1661 4.7205

Report data Creative Commons License
This HTML file Creative Commons License