GENERAL INFO

Title: 000234626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138059
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: -564.061607074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8442 -3.6549 1.3710 3.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1058 -74.1745 -66.5845 -2.8410 -8.5173 3.3356

JOB |

Energies

Energy Value Units
SCF Done: -564.061587801 Eh
Zero-point correction 0.140965 Eh
Thermal correction to Energy 0.153523 Eh
Thermal correction to Enthalpy 0.154467 Eh
Thermal correction to Gibbs Free Energy 0.100339 Eh
Sum of electronic and zero-point Energies -563.920623 Eh
Sum of electronic and thermal Energies -563.908065 Eh
Sum of electronic and thermal Enthalpies -563.907121 Eh
Sum of electronic and thermal Free Energies -563.961248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5497 -3.6696 -0.2840 3.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1322 -74.8163 -66.7754 -3.0558 -8.0825 1.4665

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