GENERAL INFO

Title: 000072392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -1141.78697967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2507 0.0983 -0.3419 2.2786

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7712 -118.5126 -133.6890 14.6169 -17.3651 0.8347

JOB |

Energies

Energy Value Units
SCF Done: -1141.78689816 Eh
Zero-point correction 0.404917 Eh
Thermal correction to Energy 0.428639 Eh
Thermal correction to Enthalpy 0.429584 Eh
Thermal correction to Gibbs Free Energy 0.353477 Eh
Sum of electronic and zero-point Energies -1141.381981 Eh
Sum of electronic and thermal Energies -1141.358259 Eh
Sum of electronic and thermal Enthalpies -1141.357315 Eh
Sum of electronic and thermal Free Energies -1141.433421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2630 -0.0132 -0.2639 2.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0401 -117.7281 -132.3754 13.0215 17.9850 1.1171

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