GENERAL INFO

Title: 000233788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N8
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: -750.264641408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0255 -4.5488 0.1571 4.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6394 -95.3121 -94.6516 -6.4193 1.5472 0.6900

JOB |

Energies

Energy Value Units
SCF Done: -750.264644166 Eh
Zero-point correction 0.240923 Eh
Thermal correction to Energy 0.256941 Eh
Thermal correction to Enthalpy 0.257885 Eh
Thermal correction to Gibbs Free Energy 0.196458 Eh
Sum of electronic and zero-point Energies -750.023721 Eh
Sum of electronic and thermal Energies -750.007704 Eh
Sum of electronic and thermal Enthalpies -750.006759 Eh
Sum of electronic and thermal Free Energies -750.068186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1405 4.5493 -0.0459 4.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1613 -94.4401 -94.5817 -7.2773 -1.3315 -0.5260

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