GENERAL INFO

Title: 000020630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 N 1 O 4 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: -1903.07537780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5268 -5.0594 -0.1114 5.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1422 -100.2682 -103.9923 -2.2486 -0.9084 -0.3321

JOB |

Energies

Energy Value Units
SCF Done: -1903.07533737 Eh
Zero-point correction 0.087806 Eh
Thermal correction to Energy 0.101620 Eh
Thermal correction to Enthalpy 0.102564 Eh
Thermal correction to Gibbs Free Energy 0.045027 Eh
Sum of electronic and zero-point Energies -1902.987531 Eh
Sum of electronic and thermal Energies -1902.973718 Eh
Sum of electronic and thermal Enthalpies -1902.972774 Eh
Sum of electronic and thermal Free Energies -1903.030311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4983 5.0647 0.2053 5.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2332 -100.2824 -104.1811 -5.0901 2.2121 0.1923

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