GENERAL INFO

Title: 000292473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O4
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: -795.236784608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4893 4.1701 -0.1498 5.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3015 -80.1362 -91.8253 12.2551 0.7831 0.9990

JOB |

Energies

Energy Value Units
SCF Done: -795.236777096 Eh
Zero-point correction 0.168094 Eh
Thermal correction to Energy 0.181797 Eh
Thermal correction to Enthalpy 0.182741 Eh
Thermal correction to Gibbs Free Energy 0.126839 Eh
Sum of electronic and zero-point Energies -795.068683 Eh
Sum of electronic and thermal Energies -795.054981 Eh
Sum of electronic and thermal Enthalpies -795.054036 Eh
Sum of electronic and thermal Free Energies -795.109938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2365 4.3714 0.0693 5.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9012 -81.5133 -91.7101 13.8858 1.6259 1.3354

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