GENERAL INFO

Title: 000261420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O2
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: -567.683385073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0508 1.8141 -0.2793 6.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4989 -79.0126 -68.3527 -10.9214 0.2812 0.5788

JOB |

Energies

Energy Value Units
SCF Done: -567.683378915 Eh
Zero-point correction 0.127708 Eh
Thermal correction to Energy 0.136066 Eh
Thermal correction to Enthalpy 0.137010 Eh
Thermal correction to Gibbs Free Energy 0.093904 Eh
Sum of electronic and zero-point Energies -567.555671 Eh
Sum of electronic and thermal Energies -567.547313 Eh
Sum of electronic and thermal Enthalpies -567.546369 Eh
Sum of electronic and thermal Free Energies -567.589475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0998 1.6654 0.0022 6.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8421 -78.5367 -68.3251 -11.2946 -0.0079 0.0039

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