GENERAL INFO

Title: 000228078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O6
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: -868.240699384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5373 3.8123 1.2981 6.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4295 -87.1897 -94.0757 6.7063 7.5067 3.3882

JOB |

Energies

Energy Value Units
SCF Done: -868.240703015 Eh
Zero-point correction 0.143881 Eh
Thermal correction to Energy 0.157933 Eh
Thermal correction to Enthalpy 0.158877 Eh
Thermal correction to Gibbs Free Energy 0.102244 Eh
Sum of electronic and zero-point Energies -868.096822 Eh
Sum of electronic and thermal Energies -868.082770 Eh
Sum of electronic and thermal Enthalpies -868.081826 Eh
Sum of electronic and thermal Free Energies -868.138459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4540 -3.8581 1.4430 6.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2693 -87.9460 -93.8784 6.4929 -8.1391 -3.2709

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