GENERAL INFO

Title: 000286267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N2O3
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: -489.284269492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4449 4.3951 -0.0029 5.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6659 -53.6776 -49.8030 8.0691 0.0088 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -489.284259853 Eh
Zero-point correction 0.083098 Eh
Thermal correction to Energy 0.091526 Eh
Thermal correction to Enthalpy 0.092470 Eh
Thermal correction to Gibbs Free Energy 0.049492 Eh
Sum of electronic and zero-point Energies -489.201162 Eh
Sum of electronic and thermal Energies -489.192734 Eh
Sum of electronic and thermal Enthalpies -489.191790 Eh
Sum of electronic and thermal Free Energies -489.234768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6215 -4.2921 -0.0042 5.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3026 -54.3155 -49.8030 7.9669 -0.0024 0.0024

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