GENERAL INFO

Title: 000056401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36492
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: -684.188657347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0919 0.0001 0.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7819 -81.1699 -97.2987 0.0040 -11.3599 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -684.188662663 Eh
Zero-point correction 0.270711 Eh
Thermal correction to Energy 0.288080 Eh
Thermal correction to Enthalpy 0.289024 Eh
Thermal correction to Gibbs Free Energy 0.222184 Eh
Sum of electronic and zero-point Energies -683.917952 Eh
Sum of electronic and thermal Energies -683.900583 Eh
Sum of electronic and thermal Enthalpies -683.899639 Eh
Sum of electronic and thermal Free Energies -683.966478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0919 -0.0001 0.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5071 -81.2613 -97.5733 0.0036 10.8430 -0.0048

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