GENERAL INFO

Title: 000283863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N6O2
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: -1062.38405808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7279 -0.1672 4.7396 6.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1229 -133.4407 -132.6911 -14.1676 -25.7595 -0.2421

JOB |

Energies

Energy Value Units
SCF Done: -1062.38402221 Eh
Zero-point correction 0.364606 Eh
Thermal correction to Energy 0.388990 Eh
Thermal correction to Enthalpy 0.389934 Eh
Thermal correction to Gibbs Free Energy 0.308580 Eh
Sum of electronic and zero-point Energies -1062.019416 Eh
Sum of electronic and thermal Energies -1061.995032 Eh
Sum of electronic and thermal Enthalpies -1061.994088 Eh
Sum of electronic and thermal Free Energies -1062.075442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8156 4.0612 -2.2727 6.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0541 -134.9885 -132.6789 28.2354 1.0196 -0.7450

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