GENERAL INFO

Title: /AB-DB Nitrofurans - Nifurquinazol 0 Nitrofurans - Nifurquinazol 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500400
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C16H16N4O5
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: -1214.36764212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4243 0.2635 1.0307 10.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1612 -138.9017 -139.2439 -28.6102 -0.1909 -11.5267

JOB |

Energies

Energy Value Units
SCF Done: -1214.36764212 Eh
Zero-point correction 0.317462 Eh
Thermal correction to Energy 0.339617 Eh
Thermal correction to Enthalpy 0.340561 Eh
Thermal correction to Gibbs Free Energy 0.263790 Eh
Sum of electronic and zero-point Energies -1214.050180 Eh
Sum of electronic and thermal Energies -1214.028025 Eh
Sum of electronic and thermal Enthalpies -1214.027081 Eh
Sum of electronic and thermal Free Energies -1214.103852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4243 0.2635 1.0307 10.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1613 -138.9018 -139.2440 -28.6100 -0.1910 -11.5267

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