GENERAL INFO

Title: 000292177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3
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: -628.447579524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3962 5.0407 -1.7203 5.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3171 -81.9419 -94.1776 2.0942 -9.6916 12.2714

JOB |

Energies

Energy Value Units
SCF Done: -628.447604077 Eh
Zero-point correction 0.224743 Eh
Thermal correction to Energy 0.238500 Eh
Thermal correction to Enthalpy 0.239444 Eh
Thermal correction to Gibbs Free Energy 0.184046 Eh
Sum of electronic and zero-point Energies -628.222861 Eh
Sum of electronic and thermal Energies -628.209104 Eh
Sum of electronic and thermal Enthalpies -628.208160 Eh
Sum of electronic and thermal Free Energies -628.263558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2730 3.7440 -3.8310 5.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2974 -74.9913 -102.8346 -2.8468 -8.3999 2.8712

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