GENERAL INFO

Title: 000068442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 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: -602.635702185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4881 -3.6547 -0.0050 5.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3512 -63.0109 -62.0912 9.7094 -0.0233 0.0237

JOB |

Energies

Energy Value Units
SCF Done: -602.635727320 Eh
Zero-point correction 0.096479 Eh
Thermal correction to Energy 0.105098 Eh
Thermal correction to Enthalpy 0.106042 Eh
Thermal correction to Gibbs Free Energy 0.062096 Eh
Sum of electronic and zero-point Energies -602.539249 Eh
Sum of electronic and thermal Energies -602.530629 Eh
Sum of electronic and thermal Enthalpies -602.529685 Eh
Sum of electronic and thermal Free Energies -602.573632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8084 3.3194 0.0045 5.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8214 -64.3424 -62.0914 -8.4300 0.0233 0.0234

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