GENERAL INFO

Title: 000243179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2S
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: -1665.17690923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9347 1.0128 2.3576 3.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7529 -95.0461 -85.7013 -7.1571 2.3412 -2.8512

JOB |

Energies

Energy Value Units
SCF Done: -1665.17696091 Eh
Zero-point correction 0.141312 Eh
Thermal correction to Energy 0.153579 Eh
Thermal correction to Enthalpy 0.154523 Eh
Thermal correction to Gibbs Free Energy 0.098944 Eh
Sum of electronic and zero-point Energies -1665.035649 Eh
Sum of electronic and thermal Energies -1665.023382 Eh
Sum of electronic and thermal Enthalpies -1665.022438 Eh
Sum of electronic and thermal Free Energies -1665.078017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2701 0.8495 -2.1094 3.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6433 -92.2154 -86.4683 7.2549 -2.0161 5.2128

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