GENERAL INFO

Title: /AB-DB Nitroimidazole - Ronidazole 0 Nitroimidazole - Ronidazole 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500238
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C6H8N4O4
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: -753.297743262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4604 0.6796 -0.0663 4.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4878 -75.2469 -77.3293 15.2055 1.2002 1.2443

JOB |

Energies

Energy Value Units
SCF Done: -753.297743262 Eh
Zero-point correction 0.161854 Eh
Thermal correction to Energy 0.175455 Eh
Thermal correction to Enthalpy 0.176399 Eh
Thermal correction to Gibbs Free Energy 0.118602 Eh
Sum of electronic and zero-point Energies -753.135889 Eh
Sum of electronic and thermal Energies -753.122288 Eh
Sum of electronic and thermal Enthalpies -753.121344 Eh
Sum of electronic and thermal Free Energies -753.179142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4604 0.6796 -0.0663 4.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4878 -75.2469 -77.3293 15.2055 1.2003 1.2443

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