GENERAL INFO

Title: 000206208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2S2
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: -1372.05042657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3959 0.9233 1.1911 2.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3308 -104.7954 -102.6478 -1.6807 4.3722 2.0435

JOB |

Energies

Energy Value Units
SCF Done: -1372.05040428 Eh
Zero-point correction 0.205295 Eh
Thermal correction to Energy 0.220142 Eh
Thermal correction to Enthalpy 0.221086 Eh
Thermal correction to Gibbs Free Energy 0.158617 Eh
Sum of electronic and zero-point Energies -1371.845110 Eh
Sum of electronic and thermal Energies -1371.830262 Eh
Sum of electronic and thermal Enthalpies -1371.829318 Eh
Sum of electronic and thermal Free Energies -1371.891787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4874 0.5002 -1.3251 2.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8852 -105.8780 -101.1965 2.2922 5.2473 -0.9979

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