GENERAL INFO

Title: 000233097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Cl2NO2S
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: -1754.04632059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4249 -1.4244 -3.0107 3.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3549 -88.5440 -92.8594 2.7234 -13.4302 -1.2641

JOB |

Energies

Energy Value Units
SCF Done: -1754.04631584 Eh
Zero-point correction 0.101749 Eh
Thermal correction to Energy 0.114446 Eh
Thermal correction to Enthalpy 0.115390 Eh
Thermal correction to Gibbs Free Energy 0.061328 Eh
Sum of electronic and zero-point Energies -1753.944567 Eh
Sum of electronic and thermal Energies -1753.931870 Eh
Sum of electronic and thermal Enthalpies -1753.930926 Eh
Sum of electronic and thermal Free Energies -1753.984988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2895 -1.4385 3.0199 3.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9161 -88.0199 -93.8060 -2.1384 -14.3067 1.3199

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