GENERAL INFO

Title: 000229769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N6O3
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: -1099.46101003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5506 -1.4513 -0.5775 2.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6044 -152.1905 -134.7610 -11.4097 0.4352 1.1304

JOB |

Energies

Energy Value Units
SCF Done: -1099.46095074 Eh
Zero-point correction 0.363279 Eh
Thermal correction to Energy 0.387210 Eh
Thermal correction to Enthalpy 0.388154 Eh
Thermal correction to Gibbs Free Energy 0.307464 Eh
Sum of electronic and zero-point Energies -1099.097671 Eh
Sum of electronic and thermal Energies -1099.073741 Eh
Sum of electronic and thermal Enthalpies -1099.072796 Eh
Sum of electronic and thermal Free Energies -1099.153487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6250 -1.2544 -0.6922 2.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0646 -153.4561 -135.0887 -10.9320 0.4756 -0.5195

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