GENERAL INFO

Title: 000096994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 O 3
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: -489.438352461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8282 -3.7293 0.4353 4.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2862 -45.0114 -49.3195 -0.8724 0.7625 -0.4900

JOB |

Energies

Energy Value Units
SCF Done: -489.438359369 Eh
Zero-point correction 0.087822 Eh
Thermal correction to Energy 0.095600 Eh
Thermal correction to Enthalpy 0.096544 Eh
Thermal correction to Gibbs Free Energy 0.053954 Eh
Sum of electronic and zero-point Energies -489.350538 Eh
Sum of electronic and thermal Energies -489.342759 Eh
Sum of electronic and thermal Enthalpies -489.341815 Eh
Sum of electronic and thermal Free Energies -489.384406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7725 -3.7660 0.3394 4.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4131 -45.0356 -49.3623 -0.4383 -0.1558 -0.1612

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