GENERAL INFO

Title: 000283461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178515
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: -564.053625301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6444 0.6878 -0.1871 5.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4039 -56.6566 -67.5954 -0.6635 -0.0482 -0.1786

JOB |

Energies

Energy Value Units
SCF Done: -564.053619584 Eh
Zero-point correction 0.142439 Eh
Thermal correction to Energy 0.154028 Eh
Thermal correction to Enthalpy 0.154972 Eh
Thermal correction to Gibbs Free Energy 0.104509 Eh
Sum of electronic and zero-point Energies -563.911181 Eh
Sum of electronic and thermal Energies -563.899592 Eh
Sum of electronic and thermal Enthalpies -563.898647 Eh
Sum of electronic and thermal Free Energies -563.949111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6413 -0.7372 0.0135 5.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1838 -56.7097 -67.5840 -0.4184 0.0449 0.0695

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