GENERAL INFO

Title: /AB-DB Nitrofurans - Nifuroxazide 0 Nitrofurans - Nifuroxazide 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500202
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C12H9N3O5
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: -1002.95376833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8707 0.8016 0.5636 8.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3205 -118.3905 -111.2006 20.1795 8.3037 -1.9580

JOB |

Energies

Energy Value Units
SCF Done: -1002.95376833 Eh
Zero-point correction 0.206384 Eh
Thermal correction to Energy 0.223299 Eh
Thermal correction to Enthalpy 0.224243 Eh
Thermal correction to Gibbs Free Energy 0.158953 Eh
Sum of electronic and zero-point Energies -1002.747385 Eh
Sum of electronic and thermal Energies -1002.730469 Eh
Sum of electronic and thermal Enthalpies -1002.729525 Eh
Sum of electronic and thermal Free Energies -1002.794816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8707 0.8016 0.5636 8.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3208 -118.3905 -111.2006 20.1793 8.3037 -1.9580

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