GENERAL INFO

Title: MECPi_S=1_2_Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59205
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: -2170.44132449 Eh
Zero-point correction 0.345456 Eh
Thermal correction to Energy 0.375334 Eh
Thermal correction to Enthalpy 0.376278 Eh
Thermal correction to Gibbs Free Energy 0.279774 Eh
Sum of electronic and zero-point Energies -2170.095868 Eh
Sum of electronic and thermal Energies -2170.065991 Eh
Sum of electronic and thermal Enthalpies -2170.065047 Eh
Sum of electronic and thermal Free Energies -2170.161550 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7608 6.3977 -0.3117 7.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2413 -182.7971 -185.0911 -26.3807 -22.8422 -6.8352

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