GENERAL INFO

Title: 000235713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O4
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: -679.863285021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7794 1.4416 0.5413 6.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7357 -81.4731 -79.2445 1.4399 5.1716 3.5454

JOB |

Energies

Energy Value Units
SCF Done: -679.863301905 Eh
Zero-point correction 0.129931 Eh
Thermal correction to Energy 0.141425 Eh
Thermal correction to Enthalpy 0.142369 Eh
Thermal correction to Gibbs Free Energy 0.091976 Eh
Sum of electronic and zero-point Energies -679.733371 Eh
Sum of electronic and thermal Energies -679.721877 Eh
Sum of electronic and thermal Enthalpies -679.720933 Eh
Sum of electronic and thermal Free Energies -679.771326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7114 -1.5530 -0.9367 6.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2092 -82.2425 -79.0484 -0.3115 -4.6383 2.9966

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