GENERAL INFO

Title: 000282137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2O2S
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: -1777.27771829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9357 2.4201 -2.3014 3.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6807 -102.1334 -100.7667 2.4607 -3.1747 3.3090

JOB |

Energies

Energy Value Units
SCF Done: -1777.27770151 Eh
Zero-point correction 0.141379 Eh
Thermal correction to Energy 0.155569 Eh
Thermal correction to Enthalpy 0.156513 Eh
Thermal correction to Gibbs Free Energy 0.095239 Eh
Sum of electronic and zero-point Energies -1777.136322 Eh
Sum of electronic and thermal Energies -1777.122133 Eh
Sum of electronic and thermal Enthalpies -1777.121188 Eh
Sum of electronic and thermal Free Energies -1777.182463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4815 0.3111 -3.5508 3.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8557 -98.2222 -106.1030 0.4665 1.3530 0.8105

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