GENERAL INFO

Title: /AB-DB Nitrofurans - Nitrofurazone 0 Nitrofurans - Nitrofurazone 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500204
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C6H6N4O4
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: -752.039902822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9967 -3.6967 -0.9413 8.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7743 -71.7300 -78.0981 34.2203 4.8334 0.7264

JOB |

Energies

Energy Value Units
SCF Done: -752.039902822 Eh
Zero-point correction 0.137653 Eh
Thermal correction to Energy 0.150392 Eh
Thermal correction to Enthalpy 0.151336 Eh
Thermal correction to Gibbs Free Energy 0.096805 Eh
Sum of electronic and zero-point Energies -751.902250 Eh
Sum of electronic and thermal Energies -751.889511 Eh
Sum of electronic and thermal Enthalpies -751.888567 Eh
Sum of electronic and thermal Free Energies -751.943098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9967 -3.6967 -0.9413 8.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7743 -71.7300 -78.0981 34.2203 4.8334 0.7264

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