GENERAL INFO

Title: 000021894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -490.290689676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8365 -0.0011 0.0005 9.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4284 -73.8218 -54.5829 0.0020 0.0056 0.4133

JOB |

Energies

Energy Value Units
SCF Done: -490.290671374 Eh
Zero-point correction 0.091839 Eh
Thermal correction to Energy 0.100919 Eh
Thermal correction to Enthalpy 0.101863 Eh
Thermal correction to Gibbs Free Energy 0.056938 Eh
Sum of electronic and zero-point Energies -490.198832 Eh
Sum of electronic and thermal Energies -490.189753 Eh
Sum of electronic and thermal Enthalpies -490.188809 Eh
Sum of electronic and thermal Free Energies -490.233733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8366 -0.0007 -0.0011 9.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3970 -73.7801 -54.6246 0.0023 -0.0048 -0.9876

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