GENERAL INFO

Title: 000284229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N6O3
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: -1214.82546083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3356 0.8165 -1.8013 2.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5090 -151.8342 -149.8036 14.8390 2.3370 1.2057

JOB |

Energies

Energy Value Units
SCF Done: -1214.82547648 Eh
Zero-point correction 0.405768 Eh
Thermal correction to Energy 0.431293 Eh
Thermal correction to Enthalpy 0.432237 Eh
Thermal correction to Gibbs Free Energy 0.348079 Eh
Sum of electronic and zero-point Energies -1214.419708 Eh
Sum of electronic and thermal Energies -1214.394184 Eh
Sum of electronic and thermal Enthalpies -1214.393240 Eh
Sum of electronic and thermal Free Energies -1214.477397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4823 -1.2209 1.5158 2.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0685 -154.5528 -148.6261 -14.2892 -5.7358 0.6805

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