GENERAL INFO

Title: 000259138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N8O3
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: -1326.54735346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1404 0.9315 2.6386 9.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8323 -171.8268 -161.7664 -4.4502 8.8010 -5.7654

JOB |

Energies

Energy Value Units
SCF Done: -1326.54731159 Eh
Zero-point correction 0.458204 Eh
Thermal correction to Energy 0.489863 Eh
Thermal correction to Enthalpy 0.490808 Eh
Thermal correction to Gibbs Free Energy 0.388369 Eh
Sum of electronic and zero-point Energies -1326.089107 Eh
Sum of electronic and thermal Energies -1326.057448 Eh
Sum of electronic and thermal Enthalpies -1326.056504 Eh
Sum of electronic and thermal Free Energies -1326.158942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1920 -2.4796 0.8667 9.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9653 -168.7889 -164.2075 5.1444 -4.8499 -7.9720

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