GENERAL INFO

Title: 000008461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -679.763392681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7193 5.3597 0.0113 5.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3085 -74.0276 -72.7861 4.4454 -0.0095 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -679.763388801 Eh
Zero-point correction 0.128510 Eh
Thermal correction to Energy 0.138851 Eh
Thermal correction to Enthalpy 0.139795 Eh
Thermal correction to Gibbs Free Energy 0.091912 Eh
Sum of electronic and zero-point Energies -679.634879 Eh
Sum of electronic and thermal Energies -679.624538 Eh
Sum of electronic and thermal Enthalpies -679.623594 Eh
Sum of electronic and thermal Free Energies -679.671477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8362 5.3208 -0.0100 5.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1939 -73.9811 -72.7862 -4.8194 -0.0094 0.0117

Report data Creative Commons License
This HTML file Creative Commons License