GENERAL INFO

Title: 000056411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 4 O 2
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: -684.192525291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1907 0.0064 0.0030 0.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4015 -81.1926 -96.9527 2.4515 -11.7596 0.7800

JOB |

Energies

Energy Value Units
SCF Done: -684.192543495 Eh
Zero-point correction 0.269877 Eh
Thermal correction to Energy 0.287272 Eh
Thermal correction to Enthalpy 0.288216 Eh
Thermal correction to Gibbs Free Energy 0.221987 Eh
Sum of electronic and zero-point Energies -683.922666 Eh
Sum of electronic and thermal Energies -683.905272 Eh
Sum of electronic and thermal Enthalpies -683.904328 Eh
Sum of electronic and thermal Free Energies -683.970557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1910 -0.0035 -0.0046 0.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0260 -82.2413 -96.2955 1.7247 11.2777 -3.9186

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