GENERAL INFO

Title: 000068055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 2 N 1 O 2 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: -1753.99079691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3063 2.2177 0.6044 5.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1027 -97.1719 -89.0771 1.5987 1.1113 -5.1354

JOB |

Energies

Energy Value Units
SCF Done: -1753.99075513 Eh
Zero-point correction 0.100534 Eh
Thermal correction to Energy 0.113449 Eh
Thermal correction to Enthalpy 0.114393 Eh
Thermal correction to Gibbs Free Energy 0.058115 Eh
Sum of electronic and zero-point Energies -1753.890221 Eh
Sum of electronic and thermal Energies -1753.877306 Eh
Sum of electronic and thermal Enthalpies -1753.876362 Eh
Sum of electronic and thermal Free Energies -1753.932640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9848 0.2016 -2.9243 5.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9940 -86.6574 -99.9463 -0.1064 2.3193 0.8506

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