GENERAL INFO

Title: 000139506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74363
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: -723.972476646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9808 1.3983 3.0078 5.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1994 -89.9333 -74.7884 -1.8215 -2.1603 2.6303

JOB |

Energies

Energy Value Units
SCF Done: -723.972461047 Eh
Zero-point correction 0.245888 Eh
Thermal correction to Energy 0.262874 Eh
Thermal correction to Enthalpy 0.263818 Eh
Thermal correction to Gibbs Free Energy 0.199625 Eh
Sum of electronic and zero-point Energies -723.726573 Eh
Sum of electronic and thermal Energies -723.709587 Eh
Sum of electronic and thermal Enthalpies -723.708643 Eh
Sum of electronic and thermal Free Energies -723.772836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2124 -2.3695 1.8694 5.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9287 -76.9966 -88.4318 1.8937 -1.3026 -5.4941

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