GENERAL INFO

Title: /C_S KSPr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337244
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H15O2KS
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: -1424.58240645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3617 0.6675 13.1034 13.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5651 -74.8792 60.5678 -27.2082 85.9962 94.3901

JOB |

Energies

Energy Value Units
SCF Done: -1424.58240645 Eh
Zero-point correction 0.217919 Eh
Thermal correction to Energy 0.232806 Eh
Thermal correction to Enthalpy 0.233750 Eh
Thermal correction to Gibbs Free Energy 0.169981 Eh
Sum of electronic and zero-point Energies -1424.364488 Eh
Sum of electronic and thermal Energies -1424.349600 Eh
Sum of electronic and thermal Enthalpies -1424.348656 Eh
Sum of electronic and thermal Free Energies -1424.412426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3617 0.6675 13.1034 13.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5651 -74.8791 60.5678 -27.2082 85.9962 94.3901

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