GENERAL INFO

Title: 000242134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O2S
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: -1854.72886112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3624 -1.5996 0.1161 3.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4407 -115.7991 -106.8388 -6.5162 -6.9908 2.1898

JOB |

Energies

Energy Value Units
SCF Done: -1854.72887811 Eh
Zero-point correction 0.178714 Eh
Thermal correction to Energy 0.194113 Eh
Thermal correction to Enthalpy 0.195057 Eh
Thermal correction to Gibbs Free Energy 0.131954 Eh
Sum of electronic and zero-point Energies -1854.550164 Eh
Sum of electronic and thermal Energies -1854.534765 Eh
Sum of electronic and thermal Enthalpies -1854.533821 Eh
Sum of electronic and thermal Free Energies -1854.596925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5207 1.1370 0.4339 3.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6256 -115.1033 -107.1820 4.3871 9.1161 0.2198

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