GENERAL INFO

Title: 000221513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132786
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: -868.119782823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3197 4.5295 2.5085 6.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3244 -93.0240 -92.1269 6.3194 -3.9486 -0.0433

JOB |

Energies

Energy Value Units
SCF Done: -868.119763655 Eh
Zero-point correction 0.142262 Eh
Thermal correction to Energy 0.156290 Eh
Thermal correction to Enthalpy 0.157234 Eh
Thermal correction to Gibbs Free Energy 0.099100 Eh
Sum of electronic and zero-point Energies -867.977501 Eh
Sum of electronic and thermal Energies -867.963474 Eh
Sum of electronic and thermal Enthalpies -867.962529 Eh
Sum of electronic and thermal Free Energies -868.020663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2050 -4.9875 -1.6377 6.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9268 -92.4330 -92.1335 -5.0574 5.1543 0.1717

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