GENERAL INFO

Title: Int-VI_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59200
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: -1978.69220431 Eh
Zero-point correction 0.292358 Eh
Thermal correction to Energy 0.321339 Eh
Thermal correction to Enthalpy 0.322283 Eh
Thermal correction to Gibbs Free Energy 0.229545 Eh
Sum of electronic and zero-point Energies -1978.399846 Eh
Sum of electronic and thermal Energies -1978.370866 Eh
Sum of electronic and thermal Enthalpies -1978.369922 Eh
Sum of electronic and thermal Free Energies -1978.462660 Eh

Spin

S^2

S**2 before annihilation = 3.7668

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4708 3.1520 -1.1322 5.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8240 -130.2151 -167.3785 -22.2215 -4.9699 -7.3156

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