GENERAL INFO

Title: 000191867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 5 O 6
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1499.10185444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0071 -2.4255 0.4698 2.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5755 -159.7792 -191.0858 -24.8252 26.1707 4.5055

JOB |

Energies

Energy Value Units
SCF Done: -1499.10179982 Eh
Zero-point correction 0.417451 Eh
Thermal correction to Energy 0.448009 Eh
Thermal correction to Enthalpy 0.448954 Eh
Thermal correction to Gibbs Free Energy 0.347751 Eh
Sum of electronic and zero-point Energies -1498.684349 Eh
Sum of electronic and thermal Energies -1498.653790 Eh
Sum of electronic and thermal Enthalpies -1498.652846 Eh
Sum of electronic and thermal Free Energies -1498.754048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0971 -2.4975 -0.9335 2.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7194 -190.6651 -175.8329 -40.2743 4.2372 2.6988

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