GENERAL INFO

Title: 000205696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O3
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: -682.133542667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1095 0.9516 0.3312 2.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3791 -87.3994 -83.1655 4.9783 1.2100 -4.1497

JOB |

Energies

Energy Value Units
SCF Done: -682.133547263 Eh
Zero-point correction 0.162580 Eh
Thermal correction to Energy 0.173719 Eh
Thermal correction to Enthalpy 0.174663 Eh
Thermal correction to Gibbs Free Energy 0.125023 Eh
Sum of electronic and zero-point Energies -681.970968 Eh
Sum of electronic and thermal Energies -681.959828 Eh
Sum of electronic and thermal Enthalpies -681.958884 Eh
Sum of electronic and thermal Free Energies -682.008524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1304 -0.9618 -0.0356 2.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8747 -89.3524 -81.3627 -4.6861 0.1420 -2.4909

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