GENERAL INFO

Title: MECPi_S=3_2_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59210
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 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: -1978.68844239 Eh
Zero-point correction 0.290442 Eh
Thermal correction to Energy 0.316120 Eh
Thermal correction to Enthalpy 0.317064 Eh
Thermal correction to Gibbs Free Energy 0.231819 Eh
Sum of electronic and zero-point Energies -1978.398000 Eh
Sum of electronic and thermal Energies -1978.372323 Eh
Sum of electronic and thermal Enthalpies -1978.371379 Eh
Sum of electronic and thermal Free Energies -1978.456624 Eh

Spin

S^2

S**2 before annihilation = 3.7672

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4947 0.3239 5.6920 5.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5676 -158.2262 -150.8662 32.8418 15.1348 0.4892

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