GENERAL INFO

Title: 000227597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O
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: -486.501231620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9788 -7.6092 0.0013 9.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5124 -58.1825 -58.3219 16.1737 0.0067 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -486.501238896 Eh
Zero-point correction 0.095542 Eh
Thermal correction to Energy 0.102901 Eh
Thermal correction to Enthalpy 0.103846 Eh
Thermal correction to Gibbs Free Energy 0.063574 Eh
Sum of electronic and zero-point Energies -486.405697 Eh
Sum of electronic and thermal Energies -486.398337 Eh
Sum of electronic and thermal Enthalpies -486.397393 Eh
Sum of electronic and thermal Free Energies -486.437665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4246 7.2980 0.0013 9.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5480 -60.3283 -58.3221 14.8199 -0.0058 -0.0008

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