GENERAL INFO

Title: 000254097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4Cl2N2O
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: -1297.05577052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8805 0.9444 0.0005 5.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0207 -80.6817 -70.8787 -7.6481 -0.0001 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1297.05582706 Eh
Zero-point correction 0.085909 Eh
Thermal correction to Energy 0.095374 Eh
Thermal correction to Enthalpy 0.096318 Eh
Thermal correction to Gibbs Free Energy 0.050259 Eh
Sum of electronic and zero-point Energies -1296.969918 Eh
Sum of electronic and thermal Energies -1296.960453 Eh
Sum of electronic and thermal Enthalpies -1296.959509 Eh
Sum of electronic and thermal Free Energies -1297.005568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7104 -1.6916 0.0005 5.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7654 -83.3493 -70.8788 -6.2183 0.0002 0.0018

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