GENERAL INFO

Title: 000188926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -685.260014834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8082 -4.3065 1.6860 4.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0869 -88.2912 -89.1195 11.3097 -1.8155 3.4378

JOB |

Energies

Energy Value Units
SCF Done: -685.260034723 Eh
Zero-point correction 0.289177 Eh
Thermal correction to Energy 0.307060 Eh
Thermal correction to Enthalpy 0.308004 Eh
Thermal correction to Gibbs Free Energy 0.240824 Eh
Sum of electronic and zero-point Energies -684.970857 Eh
Sum of electronic and thermal Energies -684.952974 Eh
Sum of electronic and thermal Enthalpies -684.952030 Eh
Sum of electronic and thermal Free Energies -685.019210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6276 -4.4139 1.5895 4.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5841 -89.7302 -89.0347 11.4701 -1.6580 3.6754

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