GENERAL INFO

Title: 000156527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 6 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: -901.797700946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5379 -1.1993 -0.1060 3.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8244 -110.5397 -110.9046 15.0102 1.5714 0.1703

JOB |

Energies

Energy Value Units
SCF Done: -901.797690842 Eh
Zero-point correction 0.189528 Eh
Thermal correction to Energy 0.204313 Eh
Thermal correction to Enthalpy 0.205257 Eh
Thermal correction to Gibbs Free Energy 0.146512 Eh
Sum of electronic and zero-point Energies -901.608163 Eh
Sum of electronic and thermal Energies -901.593378 Eh
Sum of electronic and thermal Enthalpies -901.592434 Eh
Sum of electronic and thermal Free Energies -901.651179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5322 1.2206 0.0124 3.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3973 -110.6952 -110.9338 -14.9938 -0.0498 0.0543

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