GENERAL INFO

Title: /C_S HSPr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329789
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jesus, Jover
Formula: C3H8S
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: -517.408003331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2267 1.9550 -0.0156 1.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6369 -4.9386 -32.0172 20.7210 -1.0097 7.3700

JOB |

Energies

Energy Value Units
SCF Done: -517.408003331 Eh
Zero-point correction 0.103213 Eh
Thermal correction to Energy 0.109251 Eh
Thermal correction to Enthalpy 0.110195 Eh
Thermal correction to Gibbs Free Energy 0.074028 Eh
Sum of electronic and zero-point Energies -517.304790 Eh
Sum of electronic and thermal Energies -517.298752 Eh
Sum of electronic and thermal Enthalpies -517.297808 Eh
Sum of electronic and thermal Free Energies -517.333975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2267 1.9550 -0.0156 1.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6370 -4.9386 -32.0172 20.7210 -1.0097 7.3701

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