GENERAL INFO

Title: 000067055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 2 N 2 O 3 S 1
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: -1884.45101913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0338 -2.0757 -0.7433 8.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9972 -106.9922 -105.4196 1.3608 -8.2602 1.6185

JOB |

Energies

Energy Value Units
SCF Done: -1884.45097174 Eh
Zero-point correction 0.122073 Eh
Thermal correction to Energy 0.137430 Eh
Thermal correction to Enthalpy 0.138374 Eh
Thermal correction to Gibbs Free Energy 0.079030 Eh
Sum of electronic and zero-point Energies -1884.328898 Eh
Sum of electronic and thermal Energies -1884.313541 Eh
Sum of electronic and thermal Enthalpies -1884.312597 Eh
Sum of electronic and thermal Free Energies -1884.371941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6170 3.1848 1.1153 8.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1219 -105.4999 -106.4723 -5.4064 7.1316 0.8089

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