GENERAL INFO

Title: /AB-DB Phenicols - Azidamfenicol 0 Phenicols - Azidamfenicol 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499814
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C11H13N5O5
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: -1076.74752577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5653 8.6329 0.0491 9.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8157 -113.7221 -117.6836 13.2902 -1.1450 -6.3224

JOB |

Energies

Energy Value Units
SCF Done: -1076.74752577 Eh
Zero-point correction 0.256308 Eh
Thermal correction to Energy 0.276741 Eh
Thermal correction to Enthalpy 0.277685 Eh
Thermal correction to Gibbs Free Energy 0.202719 Eh
Sum of electronic and zero-point Energies -1076.491218 Eh
Sum of electronic and thermal Energies -1076.470785 Eh
Sum of electronic and thermal Enthalpies -1076.469841 Eh
Sum of electronic and thermal Free Energies -1076.544807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5653 8.6329 0.0491 9.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8154 -113.7222 -117.6836 13.2903 -1.1450 -6.3224

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