GENERAL INFO

Title: nfsi-k
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2738
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C12H10FNO4S2
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: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1714.32969791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2787 13.4390 -2.6543 14.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2748 -132.9432 -139.6077 12.4074 10.1164 -1.3185

JOB |

Energies

Energy Value Units
SCF Done: -1714.32969791 Eh
Zero-point correction 0.204076 Eh
Thermal correction to Energy 0.223521 Eh
Thermal correction to Enthalpy 0.224466 Eh
Thermal correction to Gibbs Free Energy 0.153116 Eh
Sum of electronic and zero-point Energies -1714.125622 Eh
Sum of electronic and thermal Energies -1714.106177 Eh
Sum of electronic and thermal Enthalpies -1714.105232 Eh
Sum of electronic and thermal Free Energies -1714.176582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2787 13.4390 -2.6543 14.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2748 -132.9432 -139.6077 12.4074 10.1164 -1.3186

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