GENERAL INFO

Title: /AB-DB Nitrofurans - Nitrovin 0 Nitrofurans - Nitrovin 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500702
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H12N6O6
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1320.32522529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6608 13.9885 0.1511 14.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7093 -83.3730 -147.7605 -23.1739 -1.7004 -1.2660

JOB |

Energies

Energy Value Units
SCF Done: -1320.32522529 Eh
Zero-point correction 0.269749 Eh
Thermal correction to Energy 0.293519 Eh
Thermal correction to Enthalpy 0.294463 Eh
Thermal correction to Gibbs Free Energy 0.211497 Eh
Sum of electronic and zero-point Energies -1320.055476 Eh
Sum of electronic and thermal Energies -1320.031706 Eh
Sum of electronic and thermal Enthalpies -1320.030762 Eh
Sum of electronic and thermal Free Energies -1320.113729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6608 13.9885 0.1511 14.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7089 -83.3730 -147.7605 -23.1737 -1.7004 -1.2661

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