GENERAL INFO

Title: /radicals SPr_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337215
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C3H7S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -516.766651327 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0827 0.5941 -0.0000 2.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9182 -34.7139 -32.2321 -0.0213 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -516.766651327 Eh
Zero-point correction 0.093249 Eh
Thermal correction to Energy 0.098729 Eh
Thermal correction to Enthalpy 0.099673 Eh
Thermal correction to Gibbs Free Energy 0.064080 Eh
Sum of electronic and zero-point Energies -516.673403 Eh
Sum of electronic and thermal Energies -516.667922 Eh
Sum of electronic and thermal Enthalpies -516.666978 Eh
Sum of electronic and thermal Free Energies -516.702571 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0827 0.5941 -0.0000 2.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9182 -34.7139 -32.2321 -0.0213 0.0000 0.0001

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