GENERAL INFO

Title: 000257141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4O
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: -488.971256643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8720 8.3073 0.0467 8.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5576 -63.2259 -62.1491 1.2147 -0.7851 0.0560

JOB |

Energies

Energy Value Units
SCF Done: -488.971258260 Eh
Zero-point correction 0.138891 Eh
Thermal correction to Energy 0.149473 Eh
Thermal correction to Enthalpy 0.150417 Eh
Thermal correction to Gibbs Free Energy 0.102608 Eh
Sum of electronic and zero-point Energies -488.832367 Eh
Sum of electronic and thermal Energies -488.821785 Eh
Sum of electronic and thermal Enthalpies -488.820841 Eh
Sum of electronic and thermal Free Energies -488.868651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6686 8.3463 0.2757 8.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5734 -64.6871 -62.1730 1.7663 -0.0933 -0.0034

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