GENERAL INFO

Title: 000238877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12OS2
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: -1296.84430281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1883 -3.2531 -0.9816 3.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4827 -103.3724 -92.4921 7.2211 1.5027 -6.0952

JOB |

Energies

Energy Value Units
SCF Done: -1296.84429498 Eh
Zero-point correction 0.198369 Eh
Thermal correction to Energy 0.213144 Eh
Thermal correction to Enthalpy 0.214088 Eh
Thermal correction to Gibbs Free Energy 0.152233 Eh
Sum of electronic and zero-point Energies -1296.645926 Eh
Sum of electronic and thermal Energies -1296.631151 Eh
Sum of electronic and thermal Enthalpies -1296.630207 Eh
Sum of electronic and thermal Free Energies -1296.692062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0854 -3.2358 -1.1455 3.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2586 -105.7703 -91.2833 -5.2029 -1.9870 -4.3725

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