GENERAL INFO

Title: 000289861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183058
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: -739.525912166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8393 1.3750 -1.9203 2.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2515 -103.4566 -94.2871 16.2389 0.0229 2.7094

JOB |

Energies

Energy Value Units
SCF Done: -739.525907991 Eh
Zero-point correction 0.206545 Eh
Thermal correction to Energy 0.220735 Eh
Thermal correction to Enthalpy 0.221679 Eh
Thermal correction to Gibbs Free Energy 0.165037 Eh
Sum of electronic and zero-point Energies -739.319363 Eh
Sum of electronic and thermal Energies -739.305173 Eh
Sum of electronic and thermal Enthalpies -739.304229 Eh
Sum of electronic and thermal Free Energies -739.360871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8379 -1.4939 1.8310 2.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0026 -103.4418 -93.8370 -16.7790 -1.4159 2.1911

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