GENERAL INFO

Title: 000231264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O4
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: -723.973166879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 4.4005 -0.0447 4.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0071 -82.8450 -89.4472 -0.0729 -4.1052 -0.0676

JOB |

Energies

Energy Value Units
SCF Done: -723.973176414 Eh
Zero-point correction 0.247677 Eh
Thermal correction to Energy 0.264442 Eh
Thermal correction to Enthalpy 0.265386 Eh
Thermal correction to Gibbs Free Energy 0.199981 Eh
Sum of electronic and zero-point Energies -723.725499 Eh
Sum of electronic and thermal Energies -723.708734 Eh
Sum of electronic and thermal Enthalpies -723.707790 Eh
Sum of electronic and thermal Free Energies -723.773195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0058 -4.4009 4.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2529 -89.2024 -81.8992 -3.7695 0.0336 0.0078

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