GENERAL INFO

Title: 000264823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O3
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: -851.388228074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7789 -0.0691 1.4000 7.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1414 -106.1530 -96.6621 0.5449 -2.1684 -0.9524

JOB |

Energies

Energy Value Units
SCF Done: -851.388250512 Eh
Zero-point correction 0.192862 Eh
Thermal correction to Energy 0.207294 Eh
Thermal correction to Enthalpy 0.208238 Eh
Thermal correction to Gibbs Free Energy 0.149432 Eh
Sum of electronic and zero-point Energies -851.195389 Eh
Sum of electronic and thermal Energies -851.180956 Eh
Sum of electronic and thermal Enthalpies -851.180012 Eh
Sum of electronic and thermal Free Energies -851.238819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7500 1.5526 0.0082 7.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2792 -96.4092 -106.2432 2.0958 0.0695 0.0439

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