GENERAL INFO

Title: 000157816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1196.62378909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3878 -0.1473 1.0896 5.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4047 -155.8430 -147.5098 5.5291 7.5010 0.2595

JOB |

Energies

Energy Value Units
SCF Done: -1196.62372584 Eh
Zero-point correction 0.386430 Eh
Thermal correction to Energy 0.411290 Eh
Thermal correction to Enthalpy 0.412235 Eh
Thermal correction to Gibbs Free Energy 0.328600 Eh
Sum of electronic and zero-point Energies -1196.237296 Eh
Sum of electronic and thermal Energies -1196.212435 Eh
Sum of electronic and thermal Enthalpies -1196.211491 Eh
Sum of electronic and thermal Free Energies -1196.295126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4015 -0.2617 -0.9970 5.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8217 -155.8639 -147.3730 -3.9834 8.0445 0.7100

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