GENERAL INFO

Title: /AB-DB Nitrofurans - Nitrofurantoin 0 Nitrofurans - Nitrofurantoin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500402
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C8H6N4O5
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: -903.487034443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7482 0.8493 0.0000 4.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4587 -104.4096 -91.0808 -11.8297 -0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -903.487034443 Eh
Zero-point correction 0.155009 Eh
Thermal correction to Energy 0.169020 Eh
Thermal correction to Enthalpy 0.169964 Eh
Thermal correction to Gibbs Free Energy 0.111900 Eh
Sum of electronic and zero-point Energies -903.332025 Eh
Sum of electronic and thermal Energies -903.318015 Eh
Sum of electronic and thermal Enthalpies -903.317070 Eh
Sum of electronic and thermal Free Energies -903.375135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7482 0.8493 0.0000 4.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4587 -104.4096 -91.0808 -11.8297 -0.0002 -0.0003

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