GENERAL INFO

Title: 000025199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 S 2
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: -1643.06709476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0415 0.0030 1.5222 4.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1094 -105.6934 -91.6411 -0.0005 0.8889 0.0361

JOB |

Energies

Energy Value Units
SCF Done: -1643.06709048 Eh
Zero-point correction 0.182610 Eh
Thermal correction to Energy 0.195321 Eh
Thermal correction to Enthalpy 0.196265 Eh
Thermal correction to Gibbs Free Energy 0.141956 Eh
Sum of electronic and zero-point Energies -1642.884481 Eh
Sum of electronic and thermal Energies -1642.871770 Eh
Sum of electronic and thermal Enthalpies -1642.870826 Eh
Sum of electronic and thermal Free Energies -1642.925134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0616 -0.0012 1.4674 4.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9608 -105.6935 -91.5147 0.0008 -1.1116 -0.0152

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