GENERAL INFO

Title: Int-VIII_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59195
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 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: -1978.70791556 Eh

Spin

S^2

S**2 before annihilation = 1.3215

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5590 1.0818 0.8374 11.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2346 -148.7170 -149.4739 15.4493 -18.0130 -1.8786

JOB |

Energies

Energy Value Units
SCF Done: -1978.70791556 Eh
Zero-point correction 0.293569 Eh
Thermal correction to Energy 0.321861 Eh
Thermal correction to Enthalpy 0.322805 Eh
Thermal correction to Gibbs Free Energy 0.232873 Eh
Sum of electronic and zero-point Energies -1978.414347 Eh
Sum of electronic and thermal Energies -1978.386054 Eh
Sum of electronic and thermal Enthalpies -1978.385110 Eh
Sum of electronic and thermal Free Energies -1978.475042 Eh

Spin

S^2

S**2 before annihilation = 1.3215

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5590 1.0818 0.8374 11.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2346 -148.7170 -149.4739 15.4493 -18.0129 -1.8786

Report data Creative Commons License
This HTML file Creative Commons License