GENERAL INFO

Title: /radicals S2Pr2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337217
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C6H14S2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1033.62154191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0001 2.7080 2.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3080 -68.8932 -74.3901 -0.8235 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1033.62154191 Eh
Zero-point correction 0.191771 Eh
Thermal correction to Energy 0.203586 Eh
Thermal correction to Enthalpy 0.204530 Eh
Thermal correction to Gibbs Free Energy 0.152057 Eh
Sum of electronic and zero-point Energies -1033.429770 Eh
Sum of electronic and thermal Energies -1033.417956 Eh
Sum of electronic and thermal Enthalpies -1033.417012 Eh
Sum of electronic and thermal Free Energies -1033.469485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0001 2.7080 2.7080

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3080 -68.8932 -74.3901 -0.8235 0.0000 0.0002

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