GENERAL INFO

Title: 000004893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 5 O 4
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: -1309.58813357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4803 0.7470 1.4620 3.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0379 -148.0918 -156.2749 -21.7059 -1.5386 -0.8705

JOB |

Energies

Energy Value Units
SCF Done: -1309.58799010 Eh
Zero-point correction 0.382926 Eh
Thermal correction to Energy 0.408003 Eh
Thermal correction to Enthalpy 0.408947 Eh
Thermal correction to Gibbs Free Energy 0.327059 Eh
Sum of electronic and zero-point Energies -1309.205064 Eh
Sum of electronic and thermal Energies -1309.179987 Eh
Sum of electronic and thermal Enthalpies -1309.179043 Eh
Sum of electronic and thermal Free Energies -1309.260931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4809 -0.9339 1.3475 3.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4565 -147.8188 -155.6707 -21.6553 -2.3861 2.7086

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