GENERAL INFO

Title: 000290342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O3
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: -796.163393696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5475 1.1914 -0.1383 7.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3231 -95.2847 -98.8332 -11.9920 0.2473 -0.2322

JOB |

Energies

Energy Value Units
SCF Done: -796.163401679 Eh
Zero-point correction 0.176914 Eh
Thermal correction to Energy 0.190463 Eh
Thermal correction to Enthalpy 0.191407 Eh
Thermal correction to Gibbs Free Energy 0.133916 Eh
Sum of electronic and zero-point Energies -795.986488 Eh
Sum of electronic and thermal Energies -795.972939 Eh
Sum of electronic and thermal Enthalpies -795.971995 Eh
Sum of electronic and thermal Free Energies -796.029486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5737 -1.0217 0.0069 7.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4664 -95.8726 -98.8426 12.0346 -0.0400 0.0148

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