GENERAL INFO

Title: 000273970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170187
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: -851.383524284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9265 1.8916 -0.0007 8.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2406 -95.3416 -106.2692 5.2629 -0.0060 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -851.383523871 Eh
Zero-point correction 0.190730 Eh
Thermal correction to Energy 0.205960 Eh
Thermal correction to Enthalpy 0.206904 Eh
Thermal correction to Gibbs Free Energy 0.145387 Eh
Sum of electronic and zero-point Energies -851.192794 Eh
Sum of electronic and thermal Energies -851.177564 Eh
Sum of electronic and thermal Enthalpies -851.176620 Eh
Sum of electronic and thermal Free Energies -851.238137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9280 1.8856 0.0007 8.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5501 -95.2835 -106.2692 -5.0600 -0.0059 -0.0009

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