GENERAL INFO

Title: 000243454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O4
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: -717.758589913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3556 -5.3501 0.0179 6.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5127 -72.2457 -83.6746 18.4044 3.0441 0.8132

JOB |

Energies

Energy Value Units
SCF Done: -717.758579967 Eh
Zero-point correction 0.130646 Eh
Thermal correction to Energy 0.143730 Eh
Thermal correction to Enthalpy 0.144674 Eh
Thermal correction to Gibbs Free Energy 0.089214 Eh
Sum of electronic and zero-point Energies -717.627934 Eh
Sum of electronic and thermal Energies -717.614850 Eh
Sum of electronic and thermal Enthalpies -717.613906 Eh
Sum of electronic and thermal Free Energies -717.669366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0340 5.5952 -0.1241 6.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2533 -73.7317 -83.6159 -18.5485 -2.8868 0.8519

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