GENERAL INFO

Title: 000298094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188667
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: -857.156855482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1520 2.4052 -0.0188 2.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9191 -67.9503 -67.3350 -8.4369 -0.1965 0.2070

JOB |

Energies

Energy Value Units
SCF Done: -857.156841208 Eh
Zero-point correction 0.135958 Eh
Thermal correction to Energy 0.146312 Eh
Thermal correction to Enthalpy 0.147256 Eh
Thermal correction to Gibbs Free Energy 0.099942 Eh
Sum of electronic and zero-point Energies -857.020884 Eh
Sum of electronic and thermal Energies -857.010529 Eh
Sum of electronic and thermal Enthalpies -857.009585 Eh
Sum of electronic and thermal Free Energies -857.056899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4954 2.2084 0.0087 2.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7848 -64.7596 -67.3382 9.1747 0.0198 0.0254

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