GENERAL INFO

Title: 000228071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142649
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: -679.882553898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4145 -1.4161 0.0004 3.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9304 -65.8804 -75.5226 -13.3470 0.0014 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -679.882553354 Eh
Zero-point correction 0.130707 Eh
Thermal correction to Energy 0.141709 Eh
Thermal correction to Enthalpy 0.142654 Eh
Thermal correction to Gibbs Free Energy 0.093300 Eh
Sum of electronic and zero-point Energies -679.751846 Eh
Sum of electronic and thermal Energies -679.740844 Eh
Sum of electronic and thermal Enthalpies -679.739900 Eh
Sum of electronic and thermal Free Energies -679.789253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3954 1.4611 0.0004 3.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4967 -66.2746 -75.5225 -13.6478 -0.0018 0.0006

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