GENERAL INFO

Title: 000223689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN6
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: -1020.56635628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5517 -2.6941 0.1371 2.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6718 -86.0778 -81.3364 8.0652 -0.3414 0.5795

JOB |

Energies

Energy Value Units
SCF Done: -1020.56635739 Eh
Zero-point correction 0.142658 Eh
Thermal correction to Energy 0.154652 Eh
Thermal correction to Enthalpy 0.155596 Eh
Thermal correction to Gibbs Free Energy 0.103979 Eh
Sum of electronic and zero-point Energies -1020.423699 Eh
Sum of electronic and thermal Energies -1020.411706 Eh
Sum of electronic and thermal Enthalpies -1020.410762 Eh
Sum of electronic and thermal Free Energies -1020.462378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0642 -2.5400 0.0005 2.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6040 -82.0980 -81.2926 -8.4013 -0.0071 0.0017

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