GENERAL INFO

Title: 000253588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O4
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: -604.935212391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2831 -7.2617 1.2316 8.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0078 -60.7350 -63.7456 10.2333 -2.3299 -1.0254

JOB |

Energies

Energy Value Units
SCF Done: -604.935201158 Eh
Zero-point correction 0.139636 Eh
Thermal correction to Energy 0.151209 Eh
Thermal correction to Enthalpy 0.152153 Eh
Thermal correction to Gibbs Free Energy 0.100483 Eh
Sum of electronic and zero-point Energies -604.795565 Eh
Sum of electronic and thermal Energies -604.783993 Eh
Sum of electronic and thermal Enthalpies -604.783048 Eh
Sum of electronic and thermal Free Energies -604.834718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3665 7.3243 -0.2239 8.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4821 -60.5076 -63.9081 -10.7127 0.7853 -1.1845

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