GENERAL INFO

Title: /reac_prod_actspec_cyc/opt sf
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3422
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: FS
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 C*V NOp 4

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: -498.063174213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.5005 0.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8398 -21.8398 -22.0083 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -498.063174213 Eh
Zero-point correction 0.001532 Eh
Thermal correction to Energy 0.004016 Eh
Thermal correction to Enthalpy 0.004961 Eh
Thermal correction to Gibbs Free Energy -0.019813 Eh
Sum of electronic and zero-point Energies -498.061642 Eh
Sum of electronic and thermal Energies -498.059158 Eh
Sum of electronic and thermal Enthalpies -498.058214 Eh
Sum of electronic and thermal Free Energies -498.082987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.5005 0.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8398 -21.8398 -22.0083 -0.0000 -0.0000 0.0000

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