GENERAL INFO

Title: /AB-DB Nitrofurans - Furazolidone 0 Nitrofurans - Furazolidone 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500251
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C8H7N3O5
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: -849.312787618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1884 -4.1959 -0.6231 6.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7007 -86.1320 -86.0650 37.8997 2.2052 0.5611

JOB |

Energies

Energy Value Units
SCF Done: -849.312787618 Eh
Zero-point correction 0.161846 Eh
Thermal correction to Energy 0.175244 Eh
Thermal correction to Enthalpy 0.176189 Eh
Thermal correction to Gibbs Free Energy 0.119367 Eh
Sum of electronic and zero-point Energies -849.150942 Eh
Sum of electronic and thermal Energies -849.137543 Eh
Sum of electronic and thermal Enthalpies -849.136599 Eh
Sum of electronic and thermal Free Energies -849.193421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1884 -4.1959 -0.6231 6.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7006 -86.1320 -86.0650 37.8998 2.2052 0.5611

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