GENERAL INFO

Title: /reac_prod_actspec_cyc/opt fs6
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3416
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: FS6
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: -2488.94906966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8175 -5.0006 -0.4918 5.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7395 -101.3343 -90.3393 6.6728 3.2161 -2.4232

JOB |

Energies

Energy Value Units
SCF Done: -2488.94906966 Eh
Zero-point correction 0.010317 Eh
Thermal correction to Energy 0.020154 Eh
Thermal correction to Enthalpy 0.021099 Eh
Thermal correction to Gibbs Free Energy -0.027488 Eh
Sum of electronic and zero-point Energies -2488.938753 Eh
Sum of electronic and thermal Energies -2488.928915 Eh
Sum of electronic and thermal Enthalpies -2488.927971 Eh
Sum of electronic and thermal Free Energies -2488.976558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8175 -5.0006 -0.4918 5.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7395 -101.3344 -90.3393 6.6728 3.2161 -2.4232

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