GENERAL INFO

Title: 000292462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N4O2
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: -562.901762406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2749 -8.6115 -0.7642 11.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6424 -64.1158 -61.7930 -8.4791 -2.7812 -1.2968

JOB |

Energies

Energy Value Units
SCF Done: -562.901775307 Eh
Zero-point correction 0.121090 Eh
Thermal correction to Energy 0.131400 Eh
Thermal correction to Enthalpy 0.132344 Eh
Thermal correction to Gibbs Free Energy 0.084583 Eh
Sum of electronic and zero-point Energies -562.780685 Eh
Sum of electronic and thermal Energies -562.770376 Eh
Sum of electronic and thermal Enthalpies -562.769431 Eh
Sum of electronic and thermal Free Energies -562.817193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5034 9.3202 -0.2109 11.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0132 -64.2918 -61.6327 -7.6794 2.4590 0.8029

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