GENERAL INFO

Title: 000122148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 4 O 6
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: -1253.69905967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0231 -2.9890 1.5838 3.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5869 -142.6034 -136.9277 26.3637 -10.0651 9.7244

JOB |

Energies

Energy Value Units
SCF Done: -1253.69903275 Eh
Zero-point correction 0.377092 Eh
Thermal correction to Energy 0.402145 Eh
Thermal correction to Enthalpy 0.403090 Eh
Thermal correction to Gibbs Free Energy 0.316731 Eh
Sum of electronic and zero-point Energies -1253.321941 Eh
Sum of electronic and thermal Energies -1253.296887 Eh
Sum of electronic and thermal Enthalpies -1253.295943 Eh
Sum of electronic and thermal Free Energies -1253.382302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0080 -2.1827 -1.3140 3.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3648 -134.5890 -135.8524 3.6956 -15.0635 -5.1016

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