GENERAL INFO

Title: 000249592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O2
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: -567.670924820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4428 5.9524 0.0973 8.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0871 -64.4257 -71.3856 18.5508 0.2269 -0.0412

JOB |

Energies

Energy Value Units
SCF Done: -567.670935407 Eh
Zero-point correction 0.128339 Eh
Thermal correction to Energy 0.137422 Eh
Thermal correction to Enthalpy 0.138367 Eh
Thermal correction to Gibbs Free Energy 0.094019 Eh
Sum of electronic and zero-point Energies -567.542597 Eh
Sum of electronic and thermal Energies -567.533513 Eh
Sum of electronic and thermal Enthalpies -567.532569 Eh
Sum of electronic and thermal Free Energies -567.576916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7361 5.6712 -0.0009 8.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5964 -63.0267 -71.3838 18.1815 -0.0061 0.0034

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