GENERAL INFO

Title: 000192616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 7 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: -1380.94974221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9786 -0.9503 4.7416 5.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5866 -155.6049 -169.5885 10.2332 10.0661 -12.4965

JOB |

Energies

Energy Value Units
SCF Done: -1380.94969068 Eh
Zero-point correction 0.389501 Eh
Thermal correction to Energy 0.416373 Eh
Thermal correction to Enthalpy 0.417317 Eh
Thermal correction to Gibbs Free Energy 0.327777 Eh
Sum of electronic and zero-point Energies -1380.560190 Eh
Sum of electronic and thermal Energies -1380.533318 Eh
Sum of electronic and thermal Enthalpies -1380.532374 Eh
Sum of electronic and thermal Free Energies -1380.621914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1639 1.5228 4.5066 5.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9356 -152.3794 -173.5357 9.0403 -9.6072 10.1348

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