GENERAL INFO

Title: MECPi_S=3_2_Ph
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59206
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 4

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: -2170.44131692 Eh
Zero-point correction 0.344527 Eh
Thermal correction to Energy 0.372924 Eh
Thermal correction to Enthalpy 0.373869 Eh
Thermal correction to Gibbs Free Energy 0.282124 Eh
Sum of electronic and zero-point Energies -2170.096790 Eh
Sum of electronic and thermal Energies -2170.068393 Eh
Sum of electronic and thermal Enthalpies -2170.067448 Eh
Sum of electronic and thermal Free Energies -2170.159192 Eh

Spin

S^2

S**2 before annihilation = 3.7681

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8245 6.6582 -1.9390 7.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0747 -183.4658 -186.9148 -26.9613 -26.4412 -6.2695

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