GENERAL INFO

Title: MECPi_S=1_2_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59209
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C10H18ClNO8SV
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: -1978.68843658 Eh
Zero-point correction 0.291368 Eh
Thermal correction to Energy 0.318526 Eh
Thermal correction to Enthalpy 0.319471 Eh
Thermal correction to Gibbs Free Energy 0.228408 Eh
Sum of electronic and zero-point Energies -1978.397069 Eh
Sum of electronic and thermal Energies -1978.369910 Eh
Sum of electronic and thermal Enthalpies -1978.368966 Eh
Sum of electronic and thermal Free Energies -1978.460028 Eh

Spin

S^2

S**2 before annihilation = 0.7521

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4655 1.8218 5.0976 5.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7611 -156.9380 -150.0109 30.7113 14.8063 -0.3919

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