GENERAL INFO

Title: 000121448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 6 O 5
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1287.16634390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2088 -0.4470 3.5372 3.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
51.9307 -108.9112 -105.3082 25.3992 -39.4635 -12.2774

JOB |

Energies

Energy Value Units
SCF Done: -1287.16625942 Eh
Zero-point correction 0.374452 Eh
Thermal correction to Energy 0.402401 Eh
Thermal correction to Enthalpy 0.403346 Eh
Thermal correction to Gibbs Free Energy 0.310574 Eh
Sum of electronic and zero-point Energies -1286.791808 Eh
Sum of electronic and thermal Energies -1286.763858 Eh
Sum of electronic and thermal Enthalpies -1286.762914 Eh
Sum of electronic and thermal Free Energies -1286.855685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1974 -0.3782 -2.6685 2.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
63.3791 -108.4948 -117.5977 0.7553 -20.1139 0.3229

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