GENERAL INFO

Title: 000284847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179589
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: -642.835258420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4066 2.4613 0.6892 5.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0556 -71.3011 -78.6435 0.0864 -6.4636 -2.5013

JOB |

Energies

Energy Value Units
SCF Done: -642.835228245 Eh
Zero-point correction 0.133030 Eh
Thermal correction to Energy 0.143502 Eh
Thermal correction to Enthalpy 0.144446 Eh
Thermal correction to Gibbs Free Energy 0.096549 Eh
Sum of electronic and zero-point Energies -642.702198 Eh
Sum of electronic and thermal Energies -642.691726 Eh
Sum of electronic and thermal Enthalpies -642.690782 Eh
Sum of electronic and thermal Free Energies -642.738679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3260 2.5936 0.8181 5.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9175 -70.7352 -78.6230 1.6274 -7.1014 -1.6934

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