GENERAL INFO

Title: 000037272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -834.326332302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2295 9.0530 0.6698 9.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1864 -100.2241 -94.0863 2.2830 -13.5769 -0.4873

JOB |

Energies

Energy Value Units
SCF Done: -834.326305558 Eh
Zero-point correction 0.277425 Eh
Thermal correction to Energy 0.296574 Eh
Thermal correction to Enthalpy 0.297518 Eh
Thermal correction to Gibbs Free Energy 0.224629 Eh
Sum of electronic and zero-point Energies -834.048881 Eh
Sum of electronic and thermal Energies -834.029731 Eh
Sum of electronic and thermal Enthalpies -834.028787 Eh
Sum of electronic and thermal Free Energies -834.101676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0674 -9.0804 0.0254 9.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6864 -100.9584 -94.5856 0.1693 14.6268 0.0035

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