GENERAL INFO

Title: 000292870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191036
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: -868.078966976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8216 5.5680 -1.6786 6.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5081 -100.4463 -87.9778 -8.8872 4.6747 -2.9975

JOB |

Energies

Energy Value Units
SCF Done: -868.078944621 Eh
Zero-point correction 0.143887 Eh
Thermal correction to Energy 0.156146 Eh
Thermal correction to Enthalpy 0.157090 Eh
Thermal correction to Gibbs Free Energy 0.104439 Eh
Sum of electronic and zero-point Energies -867.935057 Eh
Sum of electronic and thermal Energies -867.922799 Eh
Sum of electronic and thermal Enthalpies -867.921855 Eh
Sum of electronic and thermal Free Energies -867.974506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1636 -5.3441 1.5903 6.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5309 -101.4704 -88.1612 9.1847 -4.8807 -2.6707

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