GENERAL INFO

Title: 000059722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 O 2 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: -1793.35348884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0932 -0.3321 1.3299 2.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6955 -117.0344 -113.9833 2.3266 -3.7310 -2.3413

JOB |

Energies

Energy Value Units
SCF Done: -1793.35340688 Eh
Zero-point correction 0.183869 Eh
Thermal correction to Energy 0.200016 Eh
Thermal correction to Enthalpy 0.200960 Eh
Thermal correction to Gibbs Free Energy 0.136159 Eh
Sum of electronic and zero-point Energies -1793.169537 Eh
Sum of electronic and thermal Energies -1793.153391 Eh
Sum of electronic and thermal Enthalpies -1793.152447 Eh
Sum of electronic and thermal Free Energies -1793.217248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0892 0.6280 -1.2228 2.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8529 -115.5687 -114.9603 -3.7917 2.7619 -3.1260

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