GENERAL INFO

Title: 000258569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O5
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: -792.961549745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9540 0.9391 -0.0114 4.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8453 -114.4122 -82.3668 -1.5676 -0.0012 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -792.961556314 Eh
Zero-point correction 0.137199 Eh
Thermal correction to Energy 0.150597 Eh
Thermal correction to Enthalpy 0.151541 Eh
Thermal correction to Gibbs Free Energy 0.095471 Eh
Sum of electronic and zero-point Energies -792.824358 Eh
Sum of electronic and thermal Energies -792.810960 Eh
Sum of electronic and thermal Enthalpies -792.810015 Eh
Sum of electronic and thermal Free Energies -792.866085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9154 1.0887 -0.0104 4.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0938 -114.2895 -82.3669 -2.4253 0.0014 0.0084

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