GENERAL INFO

Title: 000276233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O3
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: -889.590436895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3123 2.5973 0.0045 2.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9002 -100.1720 -112.5419 -34.9191 -0.0182 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -889.590430776 Eh
Zero-point correction 0.202657 Eh
Thermal correction to Energy 0.217038 Eh
Thermal correction to Enthalpy 0.217982 Eh
Thermal correction to Gibbs Free Energy 0.161318 Eh
Sum of electronic and zero-point Energies -889.387774 Eh
Sum of electronic and thermal Energies -889.373393 Eh
Sum of electronic and thermal Enthalpies -889.372449 Eh
Sum of electronic and thermal Free Energies -889.429113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3391 -2.5940 0.0045 2.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5552 -99.5094 -112.5417 -34.4519 0.0178 0.0070

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