GENERAL INFO

Title: /reac_prod_actspec_cyc/opt s2_anionic
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/3410
Program: Gaussian 16 ES64L-G16RevA.03
Author: Villares, Mario
Formula: S2
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 D*H NOp 8

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: -796.545115472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1660 -36.1660 -46.6625 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -796.545115472 Eh
Zero-point correction 0.001032 Eh
Thermal correction to Energy 0.003654 Eh
Thermal correction to Enthalpy 0.004598 Eh
Thermal correction to Gibbs Free Energy -0.020770 Eh
Sum of electronic and zero-point Energies -796.544083 Eh
Sum of electronic and thermal Energies -796.541462 Eh
Sum of electronic and thermal Enthalpies -796.540517 Eh
Sum of electronic and thermal Free Energies -796.565885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1660 -36.1660 -46.6625 0.0000 0.0000 0.0000

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