GENERAL INFO

Title: 000104244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 6 O 3
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: -1288.42235624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2893 -3.3695 0.5792 6.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5697 -163.9603 -163.0735 0.9095 -15.2846 -7.1710

JOB |

Energies

Energy Value Units
SCF Done: -1288.42237985 Eh
Zero-point correction 0.366727 Eh
Thermal correction to Energy 0.393941 Eh
Thermal correction to Enthalpy 0.394885 Eh
Thermal correction to Gibbs Free Energy 0.307533 Eh
Sum of electronic and zero-point Energies -1288.055653 Eh
Sum of electronic and thermal Energies -1288.028439 Eh
Sum of electronic and thermal Enthalpies -1288.027495 Eh
Sum of electronic and thermal Free Energies -1288.114847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1649 3.1572 1.7389 6.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3660 -155.5173 -167.9187 -8.2496 11.5117 -2.8064

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