GENERAL INFO

Title: 000252192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154467
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: -562.833139792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4791 -7.7191 0.0257 8.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0056 -63.2265 -62.9215 12.4938 0.4559 -0.0409

JOB |

Energies

Energy Value Units
SCF Done: -562.833146814 Eh
Zero-point correction 0.119571 Eh
Thermal correction to Energy 0.129542 Eh
Thermal correction to Enthalpy 0.130486 Eh
Thermal correction to Gibbs Free Energy 0.083786 Eh
Sum of electronic and zero-point Energies -562.713576 Eh
Sum of electronic and thermal Energies -562.703605 Eh
Sum of electronic and thermal Enthalpies -562.702660 Eh
Sum of electronic and thermal Free Energies -562.749360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8211 7.5556 -0.0016 8.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3734 -65.2382 -62.9098 13.2059 -0.0008 0.0064

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