GENERAL INFO

Title: /reac_prod_actspec_cyc/opt sf2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3423
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: FS2
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 CS NOp 2

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: -896.257808330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8998 2.2928 -0.0000 2.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6460 -37.5721 -35.9015 -3.8275 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -896.257808330 Eh
Zero-point correction 0.003274 Eh
Thermal correction to Energy 0.006924 Eh
Thermal correction to Enthalpy 0.007869 Eh
Thermal correction to Gibbs Free Energy -0.023551 Eh
Sum of electronic and zero-point Energies -896.254535 Eh
Sum of electronic and thermal Energies -896.250884 Eh
Sum of electronic and thermal Enthalpies -896.249940 Eh
Sum of electronic and thermal Free Energies -896.281360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8998 2.2928 -0.0000 2.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6460 -37.5721 -35.9015 -3.8275 -0.0000 0.0000

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