GENERAL INFO

Title: 000264702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10Cl2O2S
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: -1740.61293194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7843 -2.7330 -0.4765 2.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9083 -102.9292 -91.8289 0.8915 7.2229 6.3246

JOB |

Energies

Energy Value Units
SCF Done: -1740.61291829 Eh
Zero-point correction 0.160863 Eh
Thermal correction to Energy 0.173868 Eh
Thermal correction to Enthalpy 0.174812 Eh
Thermal correction to Gibbs Free Energy 0.119981 Eh
Sum of electronic and zero-point Energies -1740.452055 Eh
Sum of electronic and thermal Energies -1740.439051 Eh
Sum of electronic and thermal Enthalpies -1740.438106 Eh
Sum of electronic and thermal Free Energies -1740.492937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6477 2.7628 0.5069 2.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2084 -102.2921 -91.8863 0.4021 -7.2401 6.4525

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