GENERAL INFO

Title: 000292704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O4
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: -964.565271559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5219 -3.5652 -0.1459 3.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5475 -113.4440 -113.3010 16.4224 -34.4283 -1.6766

JOB |

Energies

Energy Value Units
SCF Done: -964.565242516 Eh
Zero-point correction 0.201399 Eh
Thermal correction to Energy 0.217956 Eh
Thermal correction to Enthalpy 0.218900 Eh
Thermal correction to Gibbs Free Energy 0.154093 Eh
Sum of electronic and zero-point Energies -964.363843 Eh
Sum of electronic and thermal Energies -964.347286 Eh
Sum of electronic and thermal Enthalpies -964.346342 Eh
Sum of electronic and thermal Free Energies -964.411149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4691 1.4961 -3.2472 3.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3685 -108.2177 -115.7838 35.9543 0.6510 -0.3671

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