GENERAL INFO

Title: 000261525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O2
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: -561.638325085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0558 8.7745 -0.0716 11.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7252 -62.5986 -63.5148 7.1459 0.0727 0.2100

JOB |

Energies

Energy Value Units
SCF Done: -561.638326276 Eh
Zero-point correction 0.097724 Eh
Thermal correction to Energy 0.106432 Eh
Thermal correction to Enthalpy 0.107376 Eh
Thermal correction to Gibbs Free Energy 0.063973 Eh
Sum of electronic and zero-point Energies -561.540603 Eh
Sum of electronic and thermal Energies -561.531895 Eh
Sum of electronic and thermal Enthalpies -561.530951 Eh
Sum of electronic and thermal Free Energies -561.574354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2725 8.5960 -0.0018 11.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5938 -63.2064 -63.5179 -8.4647 -0.0305 0.0161

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