GENERAL INFO

Title: 000284227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180172
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: -1062.38510658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8004 -2.4656 1.9775 3.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3719 -117.3215 -132.4726 -25.6372 0.5943 -3.9767

JOB |

Energies

Energy Value Units
SCF Done: -1062.38509218 Eh
Zero-point correction 0.364838 Eh
Thermal correction to Energy 0.389136 Eh
Thermal correction to Enthalpy 0.390080 Eh
Thermal correction to Gibbs Free Energy 0.309313 Eh
Sum of electronic and zero-point Energies -1062.020254 Eh
Sum of electronic and thermal Energies -1061.995956 Eh
Sum of electronic and thermal Enthalpies -1061.995012 Eh
Sum of electronic and thermal Free Energies -1062.075779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0262 -2.7954 1.3277 3.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1309 -120.7134 -133.0155 -26.6897 -5.2726 -0.1222

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