GENERAL INFO

Title: 000269021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163961
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: -604.941818599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1652 5.0396 -1.1709 5.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8377 -77.8143 -60.7022 -7.8705 -1.1186 -0.1193

JOB |

Energies

Energy Value Units
SCF Done: -604.941805352 Eh
Zero-point correction 0.139856 Eh
Thermal correction to Energy 0.150596 Eh
Thermal correction to Enthalpy 0.151540 Eh
Thermal correction to Gibbs Free Energy 0.102730 Eh
Sum of electronic and zero-point Energies -604.801949 Eh
Sum of electronic and thermal Energies -604.791209 Eh
Sum of electronic and thermal Enthalpies -604.790265 Eh
Sum of electronic and thermal Free Energies -604.839076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8614 4.0100 -1.5908 5.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9734 -61.2470 -60.7698 -12.4513 0.9279 3.2967

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