GENERAL INFO

Title: 000242806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O4S2
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: -1524.42455124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2210 -0.4937 -0.3879 0.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6737 -118.6735 -123.5326 16.7325 -10.5866 13.7392

JOB |

Energies

Energy Value Units
SCF Done: -1524.42450318 Eh
Zero-point correction 0.250405 Eh
Thermal correction to Energy 0.270351 Eh
Thermal correction to Enthalpy 0.271295 Eh
Thermal correction to Gibbs Free Energy 0.200599 Eh
Sum of electronic and zero-point Energies -1524.174098 Eh
Sum of electronic and thermal Energies -1524.154152 Eh
Sum of electronic and thermal Enthalpies -1524.153208 Eh
Sum of electronic and thermal Free Energies -1524.223904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2384 -0.4386 0.4407 0.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8670 -123.6881 -121.2139 -16.3094 -7.4566 -15.0053

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