GENERAL INFO

Title: 000257797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3Cl2N3
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: -1238.01083667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3852 3.1116 0.0236 6.2195

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1360 -65.3952 -66.6347 -7.0235 -0.0765 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -1238.01079729 Eh
Zero-point correction 0.072042 Eh
Thermal correction to Energy 0.080129 Eh
Thermal correction to Enthalpy 0.081073 Eh
Thermal correction to Gibbs Free Energy 0.038365 Eh
Sum of electronic and zero-point Energies -1237.938755 Eh
Sum of electronic and thermal Energies -1237.930669 Eh
Sum of electronic and thermal Enthalpies -1237.929724 Eh
Sum of electronic and thermal Free Energies -1237.972432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0839 3.5825 0.0258 6.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8112 -62.0903 -66.6344 -8.9372 -0.0784 0.0380

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