GENERAL INFO

Title: 000234483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClN6
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: -1099.08553621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1022 5.6395 -0.5906 6.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3406 -93.4467 -95.0822 8.7792 0.1234 -0.2404

JOB |

Energies

Energy Value Units
SCF Done: -1099.08553573 Eh
Zero-point correction 0.197794 Eh
Thermal correction to Energy 0.212158 Eh
Thermal correction to Enthalpy 0.213102 Eh
Thermal correction to Gibbs Free Energy 0.154804 Eh
Sum of electronic and zero-point Energies -1098.887742 Eh
Sum of electronic and thermal Energies -1098.873378 Eh
Sum of electronic and thermal Enthalpies -1098.872434 Eh
Sum of electronic and thermal Free Energies -1098.930732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5684 5.3434 -0.7002 6.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5543 -91.5993 -94.9792 7.6000 0.1317 -0.8553

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