GENERAL INFO

Title: 000291599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O7
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: -1195.97906662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9742 -0.0326 -1.4959 10.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6161 -134.8408 -153.8687 4.5982 4.9149 -6.6905

JOB |

Energies

Energy Value Units
SCF Done: -1195.97909221 Eh
Zero-point correction 0.324168 Eh
Thermal correction to Energy 0.347489 Eh
Thermal correction to Enthalpy 0.348433 Eh
Thermal correction to Gibbs Free Energy 0.268996 Eh
Sum of electronic and zero-point Energies -1195.654925 Eh
Sum of electronic and thermal Energies -1195.631604 Eh
Sum of electronic and thermal Enthalpies -1195.630660 Eh
Sum of electronic and thermal Free Energies -1195.710096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9471 1.2909 1.0557 10.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9893 -152.5294 -132.3602 -5.9473 -1.7400 0.4834

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