GENERAL INFO

Title: 000229594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O6S2
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: -1983.92760373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -2.2890 0.0016 2.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9168 -141.1589 -193.7311 -0.0056 -15.7361 -0.0291

JOB |

Energies

Energy Value Units
SCF Done: -1983.92747178 Eh
Zero-point correction 0.393159 Eh
Thermal correction to Energy 0.422923 Eh
Thermal correction to Enthalpy 0.423867 Eh
Thermal correction to Gibbs Free Energy 0.330415 Eh
Sum of electronic and zero-point Energies -1983.534312 Eh
Sum of electronic and thermal Energies -1983.504549 Eh
Sum of electronic and thermal Enthalpies -1983.503605 Eh
Sum of electronic and thermal Free Energies -1983.597057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2896 -0.0038 0.0004 2.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1415 -173.4188 -191.2334 0.0179 0.0164 -17.2746

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