GENERAL INFO

Title: 000294489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186224
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: -851.475260875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4694 0.1698 1.4585 1.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7211 -118.2625 -101.2711 20.6186 0.1215 2.1335

JOB |

Energies

Energy Value Units
SCF Done: -851.475216154 Eh
Zero-point correction 0.194071 Eh
Thermal correction to Energy 0.208662 Eh
Thermal correction to Enthalpy 0.209606 Eh
Thermal correction to Gibbs Free Energy 0.151134 Eh
Sum of electronic and zero-point Energies -851.281146 Eh
Sum of electronic and thermal Energies -851.266554 Eh
Sum of electronic and thermal Enthalpies -851.265610 Eh
Sum of electronic and thermal Free Energies -851.324083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3834 -0.1882 1.4814 1.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8256 -119.5181 -102.3676 18.5676 4.0911 -3.5822

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