GENERAL INFO

Title: 000084366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 2 N 1 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: -1943.47916210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9638 1.8559 -0.1066 2.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5979 -115.1274 -110.9664 -3.3847 3.1609 1.8266

JOB |

Energies

Energy Value Units
SCF Done: -1943.47917155 Eh
Zero-point correction 0.123629 Eh
Thermal correction to Energy 0.138392 Eh
Thermal correction to Enthalpy 0.139336 Eh
Thermal correction to Gibbs Free Energy 0.079760 Eh
Sum of electronic and zero-point Energies -1943.355543 Eh
Sum of electronic and thermal Energies -1943.340780 Eh
Sum of electronic and thermal Enthalpies -1943.339835 Eh
Sum of electronic and thermal Free Energies -1943.399412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0929 0.8653 1.5619 2.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6604 -112.6599 -112.6486 -4.8814 -1.0433 -2.7963

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