GENERAL INFO

Title: 000060784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 2
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: -739.574303379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2477 1.6786 1.0844 8.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3304 -85.0612 -93.4575 1.1833 -15.9563 -3.0423

JOB |

Energies

Energy Value Units
SCF Done: -739.574295605 Eh
Zero-point correction 0.208007 Eh
Thermal correction to Energy 0.221280 Eh
Thermal correction to Enthalpy 0.222224 Eh
Thermal correction to Gibbs Free Energy 0.167375 Eh
Sum of electronic and zero-point Energies -739.366289 Eh
Sum of electronic and thermal Energies -739.353016 Eh
Sum of electronic and thermal Enthalpies -739.352072 Eh
Sum of electronic and thermal Free Energies -739.406920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1888 2.2191 -0.1784 8.4861

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8107 -84.5920 -96.9101 -0.4762 -16.1886 1.9428

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