GENERAL INFO

Title: 000287212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O2
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: -738.254913949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1529 3.7192 -0.3393 5.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1153 -81.8672 -93.6612 3.6988 -2.2280 -2.3243

JOB |

Energies

Energy Value Units
SCF Done: -738.254906122 Eh
Zero-point correction 0.184586 Eh
Thermal correction to Energy 0.197383 Eh
Thermal correction to Enthalpy 0.198327 Eh
Thermal correction to Gibbs Free Energy 0.143786 Eh
Sum of electronic and zero-point Energies -738.070320 Eh
Sum of electronic and thermal Energies -738.057523 Eh
Sum of electronic and thermal Enthalpies -738.056579 Eh
Sum of electronic and thermal Free Energies -738.111120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1591 3.7245 -0.1541 5.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4521 -81.7319 -93.8693 4.1336 -2.5890 -1.8280

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