GENERAL INFO

Title: 000252474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8ClN3
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: -857.088628010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1710 4.4462 0.6182 6.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1193 -65.7420 -67.4270 -3.7005 -0.9218 -0.0433

JOB |

Energies

Energy Value Units
SCF Done: -857.088637536 Eh
Zero-point correction 0.135501 Eh
Thermal correction to Energy 0.145626 Eh
Thermal correction to Enthalpy 0.146570 Eh
Thermal correction to Gibbs Free Energy 0.099373 Eh
Sum of electronic and zero-point Energies -856.953137 Eh
Sum of electronic and thermal Energies -856.943011 Eh
Sum of electronic and thermal Enthalpies -856.942067 Eh
Sum of electronic and thermal Free Energies -856.989264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2657 4.3777 0.0038 6.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1395 -65.5171 -67.3838 -2.4976 -0.0100 0.0101

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