GENERAL INFO

Title: 000269420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl2O3S
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: -1966.61022412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6336 -0.6019 -2.0188 2.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2146 -117.5093 -127.6689 -10.0684 -9.2569 -1.3343

JOB |

Energies

Energy Value Units
SCF Done: -1966.61010517 Eh
Zero-point correction 0.162289 Eh
Thermal correction to Energy 0.179466 Eh
Thermal correction to Enthalpy 0.180410 Eh
Thermal correction to Gibbs Free Energy 0.115075 Eh
Sum of electronic and zero-point Energies -1966.447816 Eh
Sum of electronic and thermal Energies -1966.430639 Eh
Sum of electronic and thermal Enthalpies -1966.429695 Eh
Sum of electronic and thermal Free Energies -1966.495031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6376 -0.6902 -1.9891 2.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8466 -113.1988 -128.4189 -13.8541 -6.1905 -2.1736

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