GENERAL INFO

Title: 000284489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O2S2
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: -1370.64717847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3656 -4.3055 4.6345 6.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8342 -104.1432 -110.0627 -5.5392 2.1683 7.0601

JOB |

Energies

Energy Value Units
SCF Done: -1370.64723060 Eh
Zero-point correction 0.179105 Eh
Thermal correction to Energy 0.193727 Eh
Thermal correction to Enthalpy 0.194671 Eh
Thermal correction to Gibbs Free Energy 0.136293 Eh
Sum of electronic and zero-point Energies -1370.468126 Eh
Sum of electronic and thermal Energies -1370.453504 Eh
Sum of electronic and thermal Enthalpies -1370.452560 Eh
Sum of electronic and thermal Free Energies -1370.510938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2751 2.5448 -5.7962 6.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9917 -99.3433 -113.6450 4.8153 -1.6110 3.0444

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