GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s4f
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3404
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: FS4
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: -1692.60236089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8234 3.3364 -0.6369 7.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6020 -66.2233 -62.2436 3.5538 0.8254 -0.1626

JOB |

Energies

Energy Value Units
SCF Done: -1692.60236089 Eh
Zero-point correction 0.006809 Eh
Thermal correction to Energy 0.013621 Eh
Thermal correction to Enthalpy 0.014565 Eh
Thermal correction to Gibbs Free Energy -0.026571 Eh
Sum of electronic and zero-point Energies -1692.595552 Eh
Sum of electronic and thermal Energies -1692.588740 Eh
Sum of electronic and thermal Enthalpies -1692.587796 Eh
Sum of electronic and thermal Free Energies -1692.628932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8234 3.3364 -0.6369 7.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6020 -66.2233 -62.2436 3.5538 0.8254 -0.1626

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