GENERAL INFO

Title: 000235157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18N4O2
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: -684.292857615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0200 -0.0031 0.0052 0.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5531 -72.1868 -82.8217 0.2962 35.7100 -0.0756

JOB |

Energies

Energy Value Units
SCF Done: -684.292849576 Eh
Zero-point correction 0.272720 Eh
Thermal correction to Energy 0.290146 Eh
Thermal correction to Enthalpy 0.291090 Eh
Thermal correction to Gibbs Free Energy 0.223350 Eh
Sum of electronic and zero-point Energies -684.020129 Eh
Sum of electronic and thermal Energies -684.002703 Eh
Sum of electronic and thermal Enthalpies -684.001759 Eh
Sum of electronic and thermal Free Energies -684.069500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 0.0032 0.0051 0.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1033 -72.1860 -83.2724 0.0477 -35.8763 0.0126

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