GENERAL INFO

Title: Int-V_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59201
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C10H18ClNO8SV
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -1978.69438425 Eh

Spin

S^2

S**2 before annihilation = 3.7676

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4075 0.0252 5.8472 5.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3795 -157.5891 -150.1019 29.5819 19.6132 1.0327

JOB |

Energies

Energy Value Units
SCF Done: -1978.69438425 Eh
Zero-point correction 0.292184 Eh
Thermal correction to Energy 0.320705 Eh
Thermal correction to Enthalpy 0.321649 Eh
Thermal correction to Gibbs Free Energy 0.228418 Eh
Sum of electronic and zero-point Energies -1978.402200 Eh
Sum of electronic and thermal Energies -1978.373679 Eh
Sum of electronic and thermal Enthalpies -1978.372735 Eh
Sum of electronic and thermal Free Energies -1978.465967 Eh

Spin

S^2

S**2 before annihilation = 3.7676

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4075 0.0252 5.8472 5.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3796 -157.5892 -150.1019 29.5820 19.6132 1.0327

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