GENERAL INFO

Title: 000286838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O4S
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: -1965.55584245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9145 -2.0013 -3.6202 5.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6490 -118.8542 -121.2830 -7.5845 -6.3306 -2.0880

JOB |

Energies

Energy Value Units
SCF Done: -1965.55580971 Eh
Zero-point correction 0.154443 Eh
Thermal correction to Energy 0.171031 Eh
Thermal correction to Enthalpy 0.171975 Eh
Thermal correction to Gibbs Free Energy 0.107944 Eh
Sum of electronic and zero-point Energies -1965.401366 Eh
Sum of electronic and thermal Energies -1965.384778 Eh
Sum of electronic and thermal Enthalpies -1965.383834 Eh
Sum of electronic and thermal Free Energies -1965.447866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4989 4.2077 -1.2842 5.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8253 -119.2550 -117.9907 12.2427 -7.2146 0.4683

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