GENERAL INFO

Title: 000038776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24691
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: -1643.07304607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3077 0.1846 0.5884 2.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1607 -92.0034 -104.1439 0.6683 -3.7599 4.0320

JOB |

Energies

Energy Value Units
SCF Done: -1643.07307226 Eh
Zero-point correction 0.183010 Eh
Thermal correction to Energy 0.195702 Eh
Thermal correction to Enthalpy 0.196647 Eh
Thermal correction to Gibbs Free Energy 0.141547 Eh
Sum of electronic and zero-point Energies -1642.890062 Eh
Sum of electronic and thermal Energies -1642.877370 Eh
Sum of electronic and thermal Enthalpies -1642.876426 Eh
Sum of electronic and thermal Free Energies -1642.931525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2988 -0.6486 -0.0092 2.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0406 -99.2589 -96.7987 -2.9382 1.9190 7.1575

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