GENERAL INFO

Title: 000005583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 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: -1235.64757867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2047 -0.3426 3.4100 3.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5637 -160.2766 -145.3467 3.0747 -5.4719 0.7364

JOB |

Energies

Energy Value Units
SCF Done: -1235.64754890 Eh
Zero-point correction 0.399243 Eh
Thermal correction to Energy 0.426435 Eh
Thermal correction to Enthalpy 0.427379 Eh
Thermal correction to Gibbs Free Energy 0.340168 Eh
Sum of electronic and zero-point Energies -1235.248306 Eh
Sum of electronic and thermal Energies -1235.221114 Eh
Sum of electronic and thermal Enthalpies -1235.220170 Eh
Sum of electronic and thermal Free Energies -1235.307381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1523 1.5601 3.0543 3.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6515 -158.8501 -147.1248 4.8887 4.4955 4.4582

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