GENERAL INFO

Title: 000076680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 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: -1204.64268630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0419 0.7378 -1.7442 2.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6237 -75.8626 -82.2386 -6.2513 6.9421 3.0145

JOB |

Energies

Energy Value Units
SCF Done: -1204.64270378 Eh
Zero-point correction 0.130989 Eh
Thermal correction to Energy 0.140322 Eh
Thermal correction to Enthalpy 0.141266 Eh
Thermal correction to Gibbs Free Energy 0.095228 Eh
Sum of electronic and zero-point Energies -1204.511715 Eh
Sum of electronic and thermal Energies -1204.502382 Eh
Sum of electronic and thermal Enthalpies -1204.501438 Eh
Sum of electronic and thermal Free Energies -1204.547476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3188 0.3972 1.6658 2.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3372 -71.2176 -81.2414 6.4936 6.8889 -0.7316

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