GENERAL INFO

Title: 000291645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O7
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: -943.235371888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9297 -1.3124 -1.8754 2.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7472 -121.9626 -95.4453 -7.2886 2.3157 0.2148

JOB |

Energies

Energy Value Units
SCF Done: -943.235380833 Eh
Zero-point correction 0.145063 Eh
Thermal correction to Energy 0.160815 Eh
Thermal correction to Enthalpy 0.161759 Eh
Thermal correction to Gibbs Free Energy 0.100424 Eh
Sum of electronic and zero-point Energies -943.090317 Eh
Sum of electronic and thermal Energies -943.074566 Eh
Sum of electronic and thermal Enthalpies -943.073622 Eh
Sum of electronic and thermal Free Energies -943.134956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8322 1.2967 -1.9808 2.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3553 -122.1647 -95.9371 -6.7604 -1.8149 -0.6469

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