GENERAL INFO

Title: 000118920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 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: -1623.76030950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6745 -2.3612 0.5081 2.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2304 -73.6184 -78.7990 -6.1432 1.0244 -1.9292

JOB |

Energies

Energy Value Units
SCF Done: -1623.76031681 Eh
Zero-point correction 0.082805 Eh
Thermal correction to Energy 0.093174 Eh
Thermal correction to Enthalpy 0.094118 Eh
Thermal correction to Gibbs Free Energy 0.045307 Eh
Sum of electronic and zero-point Energies -1623.677511 Eh
Sum of electronic and thermal Energies -1623.667143 Eh
Sum of electronic and thermal Enthalpies -1623.666198 Eh
Sum of electronic and thermal Free Energies -1623.715009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2990 1.8310 0.0083 2.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5814 -69.4153 -79.3728 -0.8585 -0.0339 0.0066

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