GENERAL INFO

Title: 000299485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188021
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: -868.057913204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5115 8.0979 -0.0693 9.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4924 -95.2951 -90.8540 15.8070 3.2793 5.8424

JOB |

Energies

Energy Value Units
SCF Done: -868.057917640 Eh
Zero-point correction 0.140258 Eh
Thermal correction to Energy 0.154988 Eh
Thermal correction to Enthalpy 0.155932 Eh
Thermal correction to Gibbs Free Energy 0.096870 Eh
Sum of electronic and zero-point Energies -867.917660 Eh
Sum of electronic and thermal Energies -867.902930 Eh
Sum of electronic and thermal Enthalpies -867.901986 Eh
Sum of electronic and thermal Free Energies -867.961048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5757 -7.9331 1.4363 9.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6899 -92.6517 -92.3741 -17.0159 -1.7098 3.8799

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