GENERAL INFO

Title: 000277853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O4
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: -757.090012559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0761 4.9401 -0.5079 7.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2260 -85.3016 -86.0355 -7.1496 0.3844 -0.4043

JOB |

Energies

Energy Value Units
SCF Done: -757.090003062 Eh
Zero-point correction 0.159970 Eh
Thermal correction to Energy 0.172319 Eh
Thermal correction to Enthalpy 0.173263 Eh
Thermal correction to Gibbs Free Energy 0.119850 Eh
Sum of electronic and zero-point Energies -756.930034 Eh
Sum of electronic and thermal Energies -756.917684 Eh
Sum of electronic and thermal Enthalpies -756.916740 Eh
Sum of electronic and thermal Free Energies -756.970153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9856 5.0746 0.0396 7.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3394 -85.7735 -86.1113 -6.7161 -0.1614 -0.0942

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