GENERAL INFO

Title: 000001540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 5 O 1
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: -1046.14138742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5895 0.5582 -0.3342 5.6273

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0015 -132.1536 -145.8274 18.4030 1.8823 1.5297

JOB |

Energies

Energy Value Units
SCF Done: -1046.14139498 Eh
Zero-point correction 0.368408 Eh
Thermal correction to Energy 0.388847 Eh
Thermal correction to Enthalpy 0.389791 Eh
Thermal correction to Gibbs Free Energy 0.316779 Eh
Sum of electronic and zero-point Energies -1045.772987 Eh
Sum of electronic and thermal Energies -1045.752548 Eh
Sum of electronic and thermal Enthalpies -1045.751604 Eh
Sum of electronic and thermal Free Energies -1045.824616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5401 -0.9021 -0.4019 5.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5475 -134.5636 -145.8685 19.0796 -1.5116 -1.4157

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