GENERAL INFO

Title: 000014512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9270
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: -414.283710003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6869 4.0151 -0.0004 4.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1261 -41.8709 -46.9881 -7.4265 0.0014 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -414.283717954 Eh
Zero-point correction 0.083626 Eh
Thermal correction to Energy 0.089917 Eh
Thermal correction to Enthalpy 0.090861 Eh
Thermal correction to Gibbs Free Energy 0.053209 Eh
Sum of electronic and zero-point Energies -414.200091 Eh
Sum of electronic and thermal Energies -414.193801 Eh
Sum of electronic and thermal Enthalpies -414.192857 Eh
Sum of electronic and thermal Free Energies -414.230509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5238 4.0798 -0.0004 4.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5490 -42.5244 -46.9880 -7.7882 0.0013 0.0018

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