GENERAL INFO

Title: 000205689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O2
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: -814.421363122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2467 -6.6911 -1.7523 7.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5907 -112.7429 -101.2453 0.0536 0.8921 -0.4295

JOB |

Energies

Energy Value Units
SCF Done: -814.421394003 Eh
Zero-point correction 0.195715 Eh
Thermal correction to Energy 0.209336 Eh
Thermal correction to Enthalpy 0.210280 Eh
Thermal correction to Gibbs Free Energy 0.154880 Eh
Sum of electronic and zero-point Energies -814.225679 Eh
Sum of electronic and thermal Energies -814.212058 Eh
Sum of electronic and thermal Enthalpies -814.211114 Eh
Sum of electronic and thermal Free Energies -814.266514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1578 -6.8626 -1.0684 7.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6091 -111.1841 -102.9946 -0.3404 0.5760 -4.4450

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