GENERAL INFO

Title: 000048861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 6 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: -1063.46737957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3654 -0.3233 -0.0882 2.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8650 -119.6380 -139.7422 7.5373 -4.3782 -3.7189

JOB |

Energies

Energy Value Units
SCF Done: -1063.46743622 Eh
Zero-point correction 0.387546 Eh
Thermal correction to Energy 0.411000 Eh
Thermal correction to Enthalpy 0.411944 Eh
Thermal correction to Gibbs Free Energy 0.333824 Eh
Sum of electronic and zero-point Energies -1063.079890 Eh
Sum of electronic and thermal Energies -1063.056437 Eh
Sum of electronic and thermal Enthalpies -1063.055492 Eh
Sum of electronic and thermal Free Energies -1063.133612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3569 0.3823 0.0925 2.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7329 -120.6318 -139.6702 7.6375 4.7903 4.6702

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