GENERAL INFO

Title: 000292485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181095
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: -564.086272338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1748 2.2012 0.0000 3.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2202 -62.4207 -64.5066 -4.2451 0.0009 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -564.086274448 Eh
Zero-point correction 0.143168 Eh
Thermal correction to Energy 0.152907 Eh
Thermal correction to Enthalpy 0.153851 Eh
Thermal correction to Gibbs Free Energy 0.107839 Eh
Sum of electronic and zero-point Energies -563.943106 Eh
Sum of electronic and thermal Energies -563.933367 Eh
Sum of electronic and thermal Enthalpies -563.932423 Eh
Sum of electronic and thermal Free Energies -563.978435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1466 2.2286 0.0000 3.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5974 -62.5941 -64.5066 -4.4356 0.0007 -0.0020

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