GENERAL INFO

Title: 000072758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45659
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: -339.114894923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7869 -3.7138 0.0003 4.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1995 -33.9611 -41.6763 3.7564 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -339.114892950 Eh
Zero-point correction 0.079333 Eh
Thermal correction to Energy 0.084623 Eh
Thermal correction to Enthalpy 0.085567 Eh
Thermal correction to Gibbs Free Energy 0.050313 Eh
Sum of electronic and zero-point Energies -339.035560 Eh
Sum of electronic and thermal Energies -339.030270 Eh
Sum of electronic and thermal Enthalpies -339.029326 Eh
Sum of electronic and thermal Free Energies -339.064580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8588 3.6588 0.0003 4.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8948 -34.4605 -41.6763 3.9931 0.0001 0.0005

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