GENERAL INFO

Title: 000128390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1158.63805863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1658 0.0261 0.7700 4.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0187 -138.8998 -142.5061 3.8683 2.0528 -0.3638

JOB |

Energies

Energy Value Units
SCF Done: -1158.63800790 Eh
Zero-point correction 0.381305 Eh
Thermal correction to Energy 0.407120 Eh
Thermal correction to Enthalpy 0.408064 Eh
Thermal correction to Gibbs Free Energy 0.322752 Eh
Sum of electronic and zero-point Energies -1158.256703 Eh
Sum of electronic and thermal Energies -1158.230888 Eh
Sum of electronic and thermal Enthalpies -1158.229944 Eh
Sum of electronic and thermal Free Energies -1158.315256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1512 -0.3483 0.7717 4.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4404 -139.4050 -142.4651 2.8051 -1.9438 0.4072

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