GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s8_open
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3408
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S8
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: -2 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: -3185.64973456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0922 10.0759 -2.3481 10.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9842 -139.8565 -120.9971 3.9101 9.0466 3.6702

JOB |

Energies

Energy Value Units
SCF Done: -3185.64973456 Eh
Zero-point correction 0.010930 Eh
Thermal correction to Energy 0.022958 Eh
Thermal correction to Enthalpy 0.023902 Eh
Thermal correction to Gibbs Free Energy -0.031992 Eh
Sum of electronic and zero-point Energies -3185.638805 Eh
Sum of electronic and thermal Energies -3185.626777 Eh
Sum of electronic and thermal Enthalpies -3185.625833 Eh
Sum of electronic and thermal Free Energies -3185.681727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0922 10.0759 -2.3481 10.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9842 -139.8565 -120.9971 3.9101 9.0466 3.6702

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