GENERAL INFO

Title: 000217325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5ClN2
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: -724.550485685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2262 -2.8925 0.9977 3.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3981 -43.2830 -47.9856 6.6389 7.5263 2.5819

JOB |

Energies

Energy Value Units
SCF Done: -724.550474281 Eh
Zero-point correction 0.088647 Eh
Thermal correction to Energy 0.094950 Eh
Thermal correction to Enthalpy 0.095894 Eh
Thermal correction to Gibbs Free Energy 0.057141 Eh
Sum of electronic and zero-point Energies -724.461827 Eh
Sum of electronic and thermal Energies -724.455524 Eh
Sum of electronic and thermal Enthalpies -724.454580 Eh
Sum of electronic and thermal Free Energies -724.493333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5209 -1.5639 2.5877 3.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7651 -39.3972 -48.6645 6.6046 0.4656 -0.5336

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