GENERAL INFO

Title: /AB-DB Nitroimidazole - Secnidazole 0 Nitroimidazole - Secnidazole 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500229
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C7H11N3O3
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: -663.223690630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0629 -1.6479 1.2610 4.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5955 -84.7577 -70.8495 4.1317 3.0253 -1.0399

JOB |

Energies

Energy Value Units
SCF Done: -663.223690630 Eh
Zero-point correction 0.191607 Eh
Thermal correction to Energy 0.204382 Eh
Thermal correction to Enthalpy 0.205327 Eh
Thermal correction to Gibbs Free Energy 0.152252 Eh
Sum of electronic and zero-point Energies -663.032084 Eh
Sum of electronic and thermal Energies -663.019308 Eh
Sum of electronic and thermal Enthalpies -663.018364 Eh
Sum of electronic and thermal Free Energies -663.071438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0629 -1.6479 1.2610 4.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5954 -84.7577 -70.8495 4.1318 3.0253 -1.0399

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