GENERAL INFO

Title: 000230548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2S2
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: -1373.07302851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7909 -3.1110 -0.5181 6.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2776 -98.3423 -112.9385 19.6208 6.8040 -2.0312

JOB |

Energies

Energy Value Units
SCF Done: -1373.07300684 Eh
Zero-point correction 0.225212 Eh
Thermal correction to Energy 0.240958 Eh
Thermal correction to Enthalpy 0.241902 Eh
Thermal correction to Gibbs Free Energy 0.177988 Eh
Sum of electronic and zero-point Energies -1372.847794 Eh
Sum of electronic and thermal Energies -1372.832049 Eh
Sum of electronic and thermal Enthalpies -1372.831105 Eh
Sum of electronic and thermal Free Energies -1372.895018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8295 3.0766 -0.2127 6.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0924 -98.3919 -112.4417 18.3150 -5.2070 2.9162

Report data Creative Commons License
This HTML file Creative Commons License