GENERAL INFO

Title: 000262743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O5S2
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: -1563.01220502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5549 0.8164 1.1406 1.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4857 -122.6833 -118.0849 2.0409 0.0745 1.1794

JOB |

Energies

Energy Value Units
SCF Done: -1563.01226268 Eh
Zero-point correction 0.275746 Eh
Thermal correction to Energy 0.296439 Eh
Thermal correction to Enthalpy 0.297384 Eh
Thermal correction to Gibbs Free Energy 0.220937 Eh
Sum of electronic and zero-point Energies -1562.736517 Eh
Sum of electronic and thermal Energies -1562.715823 Eh
Sum of electronic and thermal Enthalpies -1562.714879 Eh
Sum of electronic and thermal Free Energies -1562.791326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5083 -1.3417 0.4658 1.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7192 -116.4079 -122.7793 -2.7697 -0.5889 -0.4238

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