GENERAL INFO

Title: /AB-DB Nitrofurans - Furazidine 0 Nitrofurans - Furazidine 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500083
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C10H8N4O5
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: -980.902678008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1324 -9.6848 -0.0154 10.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5798 -112.7049 -103.9742 27.1992 0.0812 -0.0573

JOB |

Energies

Energy Value Units
SCF Done: -980.902678008 Eh
Zero-point correction 0.188629 Eh
Thermal correction to Energy 0.204828 Eh
Thermal correction to Enthalpy 0.205772 Eh
Thermal correction to Gibbs Free Energy 0.141602 Eh
Sum of electronic and zero-point Energies -980.714049 Eh
Sum of electronic and thermal Energies -980.697850 Eh
Sum of electronic and thermal Enthalpies -980.696906 Eh
Sum of electronic and thermal Free Energies -980.761076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1323 -9.6848 -0.0154 10.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5797 -112.7049 -103.9742 27.1993 0.0812 -0.0573

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