GENERAL INFO

Title: 000227467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143173
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: -1020.56393177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2347 9.7868 -1.1611 11.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7996 -77.1451 -81.9993 -0.3552 1.6426 0.0925

JOB |

Energies

Energy Value Units
SCF Done: -1020.56391638 Eh
Zero-point correction 0.142770 Eh
Thermal correction to Energy 0.154458 Eh
Thermal correction to Enthalpy 0.155402 Eh
Thermal correction to Gibbs Free Energy 0.104031 Eh
Sum of electronic and zero-point Energies -1020.421146 Eh
Sum of electronic and thermal Energies -1020.409458 Eh
Sum of electronic and thermal Enthalpies -1020.408514 Eh
Sum of electronic and thermal Free Energies -1020.459885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3463 6.0973 -0.0160 11.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6219 -78.8366 -81.1946 -2.1005 0.3036 1.8464

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