GENERAL INFO

Title: 000004604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 N 3 O 4
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: -618.696274965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9096 1.5714 -0.1033 3.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5729 -80.8019 -61.2291 -2.1265 1.5619 4.9746

JOB |

Energies

Energy Value Units
SCF Done: -618.696273063 Eh
Zero-point correction 0.085791 Eh
Thermal correction to Energy 0.094832 Eh
Thermal correction to Enthalpy 0.095777 Eh
Thermal correction to Gibbs Free Energy 0.050731 Eh
Sum of electronic and zero-point Energies -618.610482 Eh
Sum of electronic and thermal Energies -618.601441 Eh
Sum of electronic and thermal Enthalpies -618.600496 Eh
Sum of electronic and thermal Free Energies -618.645542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9540 -1.4898 -0.0006 3.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7582 -82.0572 -60.1608 3.2730 0.0072 0.0099

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