GENERAL INFO

Title: 000224584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O
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: -492.538881464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0254 -8.4789 -0.0015 8.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4140 -63.3971 -66.1078 -7.9148 -0.0016 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -492.538888919 Eh
Zero-point correction 0.125468 Eh
Thermal correction to Energy 0.133393 Eh
Thermal correction to Enthalpy 0.134337 Eh
Thermal correction to Gibbs Free Energy 0.092547 Eh
Sum of electronic and zero-point Energies -492.413421 Eh
Sum of electronic and thermal Energies -492.405496 Eh
Sum of electronic and thermal Enthalpies -492.404552 Eh
Sum of electronic and thermal Free Energies -492.446342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2217 -8.4296 0.0015 8.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6986 -63.3595 -66.1080 8.0375 -0.0013 0.0008

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