GENERAL INFO

Title: 000084553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 1 O 1 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: -1715.93497719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6641 -1.5642 -0.0346 2.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7581 -87.5664 -91.0942 -6.1709 0.1070 0.0644

JOB |

Energies

Energy Value Units
SCF Done: -1715.93498165 Eh
Zero-point correction 0.083770 Eh
Thermal correction to Energy 0.095204 Eh
Thermal correction to Enthalpy 0.096149 Eh
Thermal correction to Gibbs Free Energy 0.043727 Eh
Sum of electronic and zero-point Energies -1715.851211 Eh
Sum of electronic and thermal Energies -1715.839777 Eh
Sum of electronic and thermal Enthalpies -1715.838833 Eh
Sum of electronic and thermal Free Energies -1715.891255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6849 -1.5420 0.0019 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5718 -87.7584 -91.0925 -6.3401 -0.0093 0.0037

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