GENERAL INFO

Title: IntVIi_Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59204
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C15H20ClNO8SV
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2170.46003328 Eh
Zero-point correction 0.348852 Eh
Thermal correction to Energy 0.379397 Eh
Thermal correction to Enthalpy 0.380342 Eh
Thermal correction to Gibbs Free Energy 0.282070 Eh
Sum of electronic and zero-point Energies -2170.111181 Eh
Sum of electronic and thermal Energies -2170.080636 Eh
Sum of electronic and thermal Enthalpies -2170.079692 Eh
Sum of electronic and thermal Free Energies -2170.177964 Eh

Spin

S^2

S**2 before annihilation = 0.7528

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7727 7.6477 1.2697 7.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9128 -194.9494 -164.9620 32.1809 -12.2272 3.9341

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