GENERAL INFO

Title: 000181649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 4 O 1
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: -486.442777513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7679 1.2249 1.7242 3.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2697 -62.8719 -56.9369 7.6791 5.4779 2.9538

JOB |

Energies

Energy Value Units
SCF Done: -486.442780713 Eh
Zero-point correction 0.093153 Eh
Thermal correction to Energy 0.100799 Eh
Thermal correction to Enthalpy 0.101743 Eh
Thermal correction to Gibbs Free Energy 0.060595 Eh
Sum of electronic and zero-point Energies -486.349627 Eh
Sum of electronic and thermal Energies -486.341981 Eh
Sum of electronic and thermal Enthalpies -486.341037 Eh
Sum of electronic and thermal Free Energies -486.382185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7368 -1.3063 1.7139 3.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4849 -63.3299 -56.8500 7.0407 -5.5029 -2.8203

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