GENERAL INFO

Title: 000269670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192524
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: -1214.77718177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1263 0.9205 -3.6409 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8280 -154.5344 -137.9476 13.4759 -16.6354 -1.5929

JOB |

Energies

Energy Value Units
SCF Done: -1214.77706315 Eh
Zero-point correction 0.403040 Eh
Thermal correction to Energy 0.428966 Eh
Thermal correction to Enthalpy 0.429910 Eh
Thermal correction to Gibbs Free Energy 0.343579 Eh
Sum of electronic and zero-point Energies -1214.374023 Eh
Sum of electronic and thermal Energies -1214.348098 Eh
Sum of electronic and thermal Enthalpies -1214.347153 Eh
Sum of electronic and thermal Free Energies -1214.433484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1686 3.7419 -0.3031 3.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7380 -136.9538 -155.1517 -18.0677 9.0914 1.9057

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