GENERAL INFO

Title: 000035691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 8
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: -671.846690241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1789 -2.8683 0.4335 3.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3920 -66.2217 -87.3710 5.2331 -6.4341 -3.7143

JOB |

Energies

Energy Value Units
SCF Done: -671.846682628 Eh
Zero-point correction 0.183845 Eh
Thermal correction to Energy 0.197117 Eh
Thermal correction to Enthalpy 0.198061 Eh
Thermal correction to Gibbs Free Energy 0.144328 Eh
Sum of electronic and zero-point Energies -671.662837 Eh
Sum of electronic and thermal Energies -671.649566 Eh
Sum of electronic and thermal Enthalpies -671.648621 Eh
Sum of electronic and thermal Free Energies -671.702354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1680 -2.9055 0.0043 3.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5728 -66.6924 -88.5399 6.0567 -0.0088 0.0123

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