GENERAL INFO

Title: 000274748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N5O4
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: -1158.58018690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3750 0.9567 0.6733 4.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0719 -151.9015 -141.5902 -16.1685 -1.1375 -3.5237

JOB |

Energies

Energy Value Units
SCF Done: -1158.58013429 Eh
Zero-point correction 0.383295 Eh
Thermal correction to Energy 0.406174 Eh
Thermal correction to Enthalpy 0.407119 Eh
Thermal correction to Gibbs Free Energy 0.329633 Eh
Sum of electronic and zero-point Energies -1158.196839 Eh
Sum of electronic and thermal Energies -1158.173960 Eh
Sum of electronic and thermal Enthalpies -1158.173016 Eh
Sum of electronic and thermal Free Energies -1158.250501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4173 -0.0093 -0.9987 4.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4995 -141.6510 -150.5844 8.1502 -13.6797 3.2229

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