GENERAL INFO

Title: 000254944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4O2
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: -564.061935178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3501 0.0238 -0.0238 0.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6962 -61.4161 -64.0687 -2.6806 9.1629 0.9489

JOB |

Energies

Energy Value Units
SCF Done: -564.061928048 Eh
Zero-point correction 0.143318 Eh
Thermal correction to Energy 0.154271 Eh
Thermal correction to Enthalpy 0.155215 Eh
Thermal correction to Gibbs Free Energy 0.105126 Eh
Sum of electronic and zero-point Energies -563.918610 Eh
Sum of electronic and thermal Energies -563.907657 Eh
Sum of electronic and thermal Enthalpies -563.906713 Eh
Sum of electronic and thermal Free Energies -563.956802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3506 0.0176 -0.0232 0.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6365 -62.1948 -61.1010 6.0760 -0.0942 -0.0757

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