GENERAL INFO

Title: /AB-DB Nitroimidazole - Ornidazole 0 Nitroimidazole - Ornidazole 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500760
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C7H10ClN3O3
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: -1122.81560914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7790 -1.0167 0.5320 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4597 -94.4600 -82.1099 -7.2303 -1.5464 2.5362

JOB |

Energies

Energy Value Units
SCF Done: -1122.81560914 Eh
Zero-point correction 0.182766 Eh
Thermal correction to Energy 0.196655 Eh
Thermal correction to Enthalpy 0.197599 Eh
Thermal correction to Gibbs Free Energy 0.140609 Eh
Sum of electronic and zero-point Energies -1122.632843 Eh
Sum of electronic and thermal Energies -1122.618955 Eh
Sum of electronic and thermal Enthalpies -1122.618010 Eh
Sum of electronic and thermal Free Energies -1122.675000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7790 -1.0167 0.5320 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4598 -94.4600 -82.1099 -7.2303 -1.5464 2.5362

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