GENERAL INFO

Title: /AB-DB Phenicols - Thiamphenicol 0 Phenicols - Thiamphenicol 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499906
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H15Cl2NO5S
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2215.73956226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2726 -9.0764 0.0694 10.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8184 -136.0714 -139.3776 2.0971 -35.3939 3.8615

JOB |

Energies

Energy Value Units
SCF Done: -2215.73956226 Eh
Zero-point correction 0.269893 Eh
Thermal correction to Energy 0.292256 Eh
Thermal correction to Enthalpy 0.293200 Eh
Thermal correction to Gibbs Free Energy 0.214025 Eh
Sum of electronic and zero-point Energies -2215.469669 Eh
Sum of electronic and thermal Energies -2215.447306 Eh
Sum of electronic and thermal Enthalpies -2215.446362 Eh
Sum of electronic and thermal Free Energies -2215.525537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2726 -9.0764 0.0694 10.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8184 -136.0714 -139.3776 2.0971 -35.3940 3.8615

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