GENERAL INFO

Title: 000014080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 2 O 2
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: -414.282317013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7916 1.5185 0.0010 1.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4754 -42.6671 -47.0413 -12.0999 -0.0078 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -414.282311045 Eh
Zero-point correction 0.083573 Eh
Thermal correction to Energy 0.090092 Eh
Thermal correction to Enthalpy 0.091036 Eh
Thermal correction to Gibbs Free Energy 0.052505 Eh
Sum of electronic and zero-point Energies -414.198738 Eh
Sum of electronic and thermal Energies -414.192219 Eh
Sum of electronic and thermal Enthalpies -414.191275 Eh
Sum of electronic and thermal Free Energies -414.229806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7164 -1.5554 -0.0005 1.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3876 -43.8901 -47.0411 12.3480 0.0055 0.0008

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