GENERAL INFO

Title: 000126086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 4 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: -1026.00834794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1572 -0.3413 -0.0458 0.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5418 -128.5017 -140.9680 0.9855 0.6835 -1.6921

JOB |

Energies

Energy Value Units
SCF Done: -1026.00832086 Eh
Zero-point correction 0.330861 Eh
Thermal correction to Energy 0.352315 Eh
Thermal correction to Enthalpy 0.353259 Eh
Thermal correction to Gibbs Free Energy 0.278040 Eh
Sum of electronic and zero-point Energies -1025.677460 Eh
Sum of electronic and thermal Energies -1025.656006 Eh
Sum of electronic and thermal Enthalpies -1025.655062 Eh
Sum of electronic and thermal Free Energies -1025.730281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 -0.1895 -0.2876 0.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5380 -139.9255 -129.5500 -1.0630 -0.5966 3.8356

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