GENERAL INFO

Title: 000076428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 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: -339.104450132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9875 4.7750 -0.0055 5.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0160 -33.1893 -41.6429 3.2123 0.0117 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -339.104454771 Eh
Zero-point correction 0.078561 Eh
Thermal correction to Energy 0.084231 Eh
Thermal correction to Enthalpy 0.085175 Eh
Thermal correction to Gibbs Free Energy 0.048936 Eh
Sum of electronic and zero-point Energies -339.025894 Eh
Sum of electronic and thermal Energies -339.020224 Eh
Sum of electronic and thermal Enthalpies -339.019280 Eh
Sum of electronic and thermal Free Energies -339.055519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0694 4.7401 -0.0034 5.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7474 -33.7040 -41.6430 3.6050 0.0120 0.0088

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