GENERAL INFO

Title: Int-VII_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59198
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: -1978.69901659 Eh

Spin

S^2

S**2 before annihilation = 3.7654

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1568 2.4740 0.3150 11.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5126 -117.1580 -159.5215 4.3269 -13.6529 8.4016

JOB |

Energies

Energy Value Units
SCF Done: -1978.69901659 Eh
Zero-point correction 0.292625 Eh
Thermal correction to Energy 0.321186 Eh
Thermal correction to Enthalpy 0.322130 Eh
Thermal correction to Gibbs Free Energy 0.229621 Eh
Sum of electronic and zero-point Energies -1978.406392 Eh
Sum of electronic and thermal Energies -1978.377830 Eh
Sum of electronic and thermal Enthalpies -1978.376886 Eh
Sum of electronic and thermal Free Energies -1978.469396 Eh

Spin

S^2

S**2 before annihilation = 3.7654

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1568 2.4740 0.3150 11.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5126 -117.1580 -159.5215 4.3269 -13.6529 8.4016

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