GENERAL INFO

Title: 000024389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 2 S 1
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: -1776.24977182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0757 -1.6462 1.8896 2.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0091 -92.6351 -100.1534 1.1569 -10.9671 4.2658

JOB |

Energies

Energy Value Units
SCF Done: -1776.24978360 Eh
Zero-point correction 0.121067 Eh
Thermal correction to Energy 0.134329 Eh
Thermal correction to Enthalpy 0.135273 Eh
Thermal correction to Gibbs Free Energy 0.077931 Eh
Sum of electronic and zero-point Energies -1776.128717 Eh
Sum of electronic and thermal Energies -1776.115454 Eh
Sum of electronic and thermal Enthalpies -1776.114510 Eh
Sum of electronic and thermal Free Energies -1776.171852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1047 -0.6741 2.4127 2.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8044 -91.0856 -100.9142 -3.8053 -11.1550 -0.7982

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