GENERAL INFO

Title: /AB-DB Nitrofurans - Nifurtoinol 0 Nitrofurans - Nifurtoinol 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500052
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C9H8N4O6
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: -1018.01484559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9442 -1.1431 -1.4664 6.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9922 -113.6804 -103.8436 -7.0163 3.8041 -0.6897

JOB |

Energies

Energy Value Units
SCF Done: -1018.01484559 Eh
Zero-point correction 0.187694 Eh
Thermal correction to Energy 0.204628 Eh
Thermal correction to Enthalpy 0.205572 Eh
Thermal correction to Gibbs Free Energy 0.140111 Eh
Sum of electronic and zero-point Energies -1017.827151 Eh
Sum of electronic and thermal Energies -1017.810218 Eh
Sum of electronic and thermal Enthalpies -1017.809274 Eh
Sum of electronic and thermal Free Energies -1017.874735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9442 -1.1431 -1.4664 6.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9923 -113.6803 -103.8436 -7.0162 3.8041 -0.6897

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