GENERAL INFO

Title: 000001527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 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: -723.952579504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1564 -1.6051 -0.3691 2.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0613 -87.4407 -82.5917 -17.3546 -10.5285 -5.9212

JOB |

Energies

Energy Value Units
SCF Done: -723.952594533 Eh
Zero-point correction 0.248964 Eh
Thermal correction to Energy 0.264121 Eh
Thermal correction to Enthalpy 0.265065 Eh
Thermal correction to Gibbs Free Energy 0.205832 Eh
Sum of electronic and zero-point Energies -723.703630 Eh
Sum of electronic and thermal Energies -723.688474 Eh
Sum of electronic and thermal Enthalpies -723.687530 Eh
Sum of electronic and thermal Free Energies -723.746763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1088 -1.6070 -0.4880 2.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6000 -87.3905 -83.8618 -16.4486 -11.4654 -6.8366

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