GENERAL INFO

Title: 000167641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 3
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: -851.549142851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5988 -0.0923 3.7627 3.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6967 -92.3194 -111.8687 -3.8147 -0.6521 -0.9127

JOB |

Energies

Energy Value Units
SCF Done: -851.549121464 Eh
Zero-point correction 0.193651 Eh
Thermal correction to Energy 0.208783 Eh
Thermal correction to Enthalpy 0.209727 Eh
Thermal correction to Gibbs Free Energy 0.147939 Eh
Sum of electronic and zero-point Energies -851.355470 Eh
Sum of electronic and thermal Energies -851.340339 Eh
Sum of electronic and thermal Enthalpies -851.339395 Eh
Sum of electronic and thermal Free Energies -851.401182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7113 1.4194 -3.4647 3.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5736 -94.2357 -110.2443 3.4366 0.5935 5.7491

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