GENERAL INFO

Title: 000296549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O3
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: -680.920762957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2616 1.4160 0.0806 2.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0196 -83.0319 -80.8652 13.7646 0.2530 0.1997

JOB |

Energies

Energy Value Units
SCF Done: -680.920776900 Eh
Zero-point correction 0.139092 Eh
Thermal correction to Energy 0.149930 Eh
Thermal correction to Enthalpy 0.150874 Eh
Thermal correction to Gibbs Free Energy 0.101328 Eh
Sum of electronic and zero-point Energies -680.781685 Eh
Sum of electronic and thermal Energies -680.770847 Eh
Sum of electronic and thermal Enthalpies -680.769903 Eh
Sum of electronic and thermal Free Energies -680.819449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2754 1.3961 0.0047 2.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3623 -83.3462 -80.8733 -13.8172 0.0115 0.0078

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