GENERAL INFO

Title: 000020695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13662
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: -339.126995825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7545 1.4438 0.0000 2.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2942 -28.1177 -41.6426 0.3009 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -339.126991719 Eh
Zero-point correction 0.079674 Eh
Thermal correction to Energy 0.084931 Eh
Thermal correction to Enthalpy 0.085875 Eh
Thermal correction to Gibbs Free Energy 0.050681 Eh
Sum of electronic and zero-point Energies -339.047317 Eh
Sum of electronic and thermal Energies -339.042061 Eh
Sum of electronic and thermal Enthalpies -339.041117 Eh
Sum of electronic and thermal Free Energies -339.076311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7181 -1.4869 0.0000 2.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1447 -28.2361 -41.6425 -0.9729 -0.0001 -0.0002

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