GENERAL INFO

Title: 000286101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N6
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: -640.875539724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8095 -7.9322 -0.8788 8.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1898 -81.4501 -84.9718 17.9237 0.3052 0.7304

JOB |

Energies

Energy Value Units
SCF Done: -640.875556941 Eh
Zero-point correction 0.229888 Eh
Thermal correction to Energy 0.243887 Eh
Thermal correction to Enthalpy 0.244831 Eh
Thermal correction to Gibbs Free Energy 0.188828 Eh
Sum of electronic and zero-point Energies -640.645669 Eh
Sum of electronic and thermal Energies -640.631670 Eh
Sum of electronic and thermal Enthalpies -640.630726 Eh
Sum of electronic and thermal Free Energies -640.686729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3869 8.0647 -0.0676 8.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5677 -85.1266 -85.1169 18.3196 1.2912 -1.1869

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