GENERAL INFO

Title: 000239089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24O3S2
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: -1454.33317229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8359 0.2822 2.3546 2.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6392 -109.2213 -122.6603 0.9013 -0.4201 -4.5032

JOB |

Energies

Energy Value Units
SCF Done: -1454.33314805 Eh
Zero-point correction 0.338532 Eh
Thermal correction to Energy 0.360726 Eh
Thermal correction to Enthalpy 0.361670 Eh
Thermal correction to Gibbs Free Energy 0.285248 Eh
Sum of electronic and zero-point Energies -1453.994616 Eh
Sum of electronic and thermal Energies -1453.972422 Eh
Sum of electronic and thermal Enthalpies -1453.971478 Eh
Sum of electronic and thermal Free Energies -1454.047900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7657 0.0365 2.4235 2.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1461 -108.0229 -123.0674 -0.2294 1.8763 0.9934

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