GENERAL INFO

Title: 000237098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O2
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: -739.524152059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7449 -5.0055 -0.8222 7.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8641 -81.0480 -97.6804 0.5328 -0.0895 2.0736

JOB |

Energies

Energy Value Units
SCF Done: -739.524209790 Eh
Zero-point correction 0.206802 Eh
Thermal correction to Energy 0.219877 Eh
Thermal correction to Enthalpy 0.220821 Eh
Thermal correction to Gibbs Free Energy 0.166480 Eh
Sum of electronic and zero-point Energies -739.317408 Eh
Sum of electronic and thermal Energies -739.304333 Eh
Sum of electronic and thermal Enthalpies -739.303388 Eh
Sum of electronic and thermal Free Energies -739.357730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0282 4.7321 -0.0052 7.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1727 -81.0261 -97.9591 0.8541 0.0349 -0.0309

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