GENERAL INFO

Title: 000186886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 5
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: -626.110160721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4616 -3.4148 0.0055 3.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7458 -86.9472 -86.9867 -4.8452 0.0349 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -626.110152834 Eh
Zero-point correction 0.262671 Eh
Thermal correction to Energy 0.277962 Eh
Thermal correction to Enthalpy 0.278906 Eh
Thermal correction to Gibbs Free Energy 0.220170 Eh
Sum of electronic and zero-point Energies -625.847482 Eh
Sum of electronic and thermal Energies -625.832191 Eh
Sum of electronic and thermal Enthalpies -625.831247 Eh
Sum of electronic and thermal Free Energies -625.889982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3833 -3.4244 0.0071 3.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5391 -88.2680 -86.9865 -4.5831 0.0381 0.0019

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