GENERAL INFO

Title: 000156464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 6
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: -642.098231295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1670 4.7002 -0.7635 4.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3886 -83.0653 -84.8470 6.1238 1.6529 -3.5888

JOB |

Energies

Energy Value Units
SCF Done: -642.098186244 Eh
Zero-point correction 0.249216 Eh
Thermal correction to Energy 0.264701 Eh
Thermal correction to Enthalpy 0.265645 Eh
Thermal correction to Gibbs Free Energy 0.207502 Eh
Sum of electronic and zero-point Energies -641.848971 Eh
Sum of electronic and thermal Energies -641.833485 Eh
Sum of electronic and thermal Enthalpies -641.832541 Eh
Sum of electronic and thermal Free Energies -641.890684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6178 4.7209 -0.1835 4.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8426 -82.7404 -86.4287 -2.1295 0.2020 2.9434

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