GENERAL INFO

Title: 000292609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O3
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: -642.760389179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9587 3.9831 0.2590 4.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7535 -70.1973 -73.6409 -2.6870 -0.4695 0.0963

JOB |

Energies

Energy Value Units
SCF Done: -642.760384674 Eh
Zero-point correction 0.129930 Eh
Thermal correction to Energy 0.141550 Eh
Thermal correction to Enthalpy 0.142495 Eh
Thermal correction to Gibbs Free Energy 0.091195 Eh
Sum of electronic and zero-point Energies -642.630455 Eh
Sum of electronic and thermal Energies -642.618834 Eh
Sum of electronic and thermal Enthalpies -642.617890 Eh
Sum of electronic and thermal Free Energies -642.669189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8100 4.0975 -0.0006 4.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9656 -70.3599 -73.6335 -1.4759 -0.0001 0.0068

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