GENERAL INFO

Title: /AB-DB Nitrofurans - Nifurfoline 0 Nitrofurans - Nifurfoline 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500612
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C13H15N5O6
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: -1229.40652854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3325 0.7935 -1.5614 4.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6469 -138.9421 -134.5284 -6.3252 -3.2454 -2.5088

JOB |

Energies

Energy Value Units
SCF Done: -1229.40652854 Eh
Zero-point correction 0.298927 Eh
Thermal correction to Energy 0.319774 Eh
Thermal correction to Enthalpy 0.320718 Eh
Thermal correction to Gibbs Free Energy 0.245470 Eh
Sum of electronic and zero-point Energies -1229.107601 Eh
Sum of electronic and thermal Energies -1229.086755 Eh
Sum of electronic and thermal Enthalpies -1229.085810 Eh
Sum of electronic and thermal Free Energies -1229.161059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3325 0.7935 -1.5614 4.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6468 -138.9421 -134.5284 -6.3253 -3.2455 -2.5088

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