GENERAL INFO

Title: /AB-DB Nitroimidazole - Metronidazole 0 Nitroimidazole - Metronidazole 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500406
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C6H9N3O3
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: -623.899805026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9561 -1.8673 1.3309 4.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7003 -74.3171 -66.7621 0.8168 2.7713 -0.3134

JOB |

Energies

Energy Value Units
SCF Done: -623.899805026 Eh
Zero-point correction 0.163639 Eh
Thermal correction to Energy 0.175189 Eh
Thermal correction to Enthalpy 0.176134 Eh
Thermal correction to Gibbs Free Energy 0.125352 Eh
Sum of electronic and zero-point Energies -623.736166 Eh
Sum of electronic and thermal Energies -623.724616 Eh
Sum of electronic and thermal Enthalpies -623.723671 Eh
Sum of electronic and thermal Free Energies -623.774453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9561 -1.8673 1.3309 4.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7004 -74.3171 -66.7621 0.8168 2.7713 -0.3134

Report data Creative Commons License
This HTML file Creative Commons License