GENERAL INFO

Title: 000244640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149078
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: -739.590091754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7914 1.8723 -0.2074 8.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9046 -97.9360 -93.1751 3.5349 0.0584 -6.5631

JOB |

Energies

Energy Value Units
SCF Done: -739.590113022 Eh
Zero-point correction 0.207596 Eh
Thermal correction to Energy 0.220895 Eh
Thermal correction to Enthalpy 0.221839 Eh
Thermal correction to Gibbs Free Energy 0.166673 Eh
Sum of electronic and zero-point Energies -739.382517 Eh
Sum of electronic and thermal Energies -739.369218 Eh
Sum of electronic and thermal Enthalpies -739.368274 Eh
Sum of electronic and thermal Free Energies -739.423440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7391 -2.0842 -0.1204 8.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0709 -96.4825 -94.3643 3.3913 -0.6337 6.9087

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