GENERAL INFO

Title: 000278310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O2
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: -683.031258756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5377 -2.2487 1.9297 3.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9715 -91.2342 -89.6863 0.0678 2.0790 1.5946

JOB |

Energies

Energy Value Units
SCF Done: -683.031222915 Eh
Zero-point correction 0.167420 Eh
Thermal correction to Energy 0.179369 Eh
Thermal correction to Enthalpy 0.180314 Eh
Thermal correction to Gibbs Free Energy 0.126861 Eh
Sum of electronic and zero-point Energies -682.863803 Eh
Sum of electronic and thermal Energies -682.851854 Eh
Sum of electronic and thermal Enthalpies -682.850909 Eh
Sum of electronic and thermal Free Energies -682.904362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5749 2.9422 0.0943 3.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8991 -92.2470 -88.8886 -1.6312 -0.8415 0.3285

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