GENERAL INFO

Title: 000238045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143914
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: -1754.04327910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6972 -2.6951 -2.8698 4.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7933 -92.5642 -93.7806 4.2302 -11.2936 -1.8269

JOB |

Energies

Energy Value Units
SCF Done: -1754.04320942 Eh
Zero-point correction 0.101558 Eh
Thermal correction to Energy 0.114279 Eh
Thermal correction to Enthalpy 0.115223 Eh
Thermal correction to Gibbs Free Energy 0.061706 Eh
Sum of electronic and zero-point Energies -1753.941652 Eh
Sum of electronic and thermal Energies -1753.928931 Eh
Sum of electronic and thermal Enthalpies -1753.927987 Eh
Sum of electronic and thermal Free Energies -1753.981503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8730 3.2536 2.6513 4.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1550 -91.1609 -95.5995 -4.3114 10.5229 -3.6503

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