GENERAL INFO

Title: 000282159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8Cl2O3S
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: -1700.20982743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6623 3.4917 1.6298 3.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5712 -84.7580 -83.8787 1.6895 2.8025 0.9665

JOB |

Energies

Energy Value Units
SCF Done: -1700.20982107 Eh
Zero-point correction 0.120150 Eh
Thermal correction to Energy 0.133736 Eh
Thermal correction to Enthalpy 0.134681 Eh
Thermal correction to Gibbs Free Energy 0.079750 Eh
Sum of electronic and zero-point Energies -1700.089671 Eh
Sum of electronic and thermal Energies -1700.076085 Eh
Sum of electronic and thermal Enthalpies -1700.075140 Eh
Sum of electronic and thermal Free Energies -1700.130071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 -3.3913 1.8299 3.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9144 -84.4529 -83.4593 2.2866 -3.3072 -1.2773

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