GENERAL INFO

Title: 000294427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2S2
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: -1533.78168482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2670 -3.4071 1.9890 4.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6035 -136.6150 -132.6046 4.5686 5.1102 3.5742

JOB |

Energies

Energy Value Units
SCF Done: -1533.78174703 Eh
Zero-point correction 0.406800 Eh
Thermal correction to Energy 0.428999 Eh
Thermal correction to Enthalpy 0.429943 Eh
Thermal correction to Gibbs Free Energy 0.353116 Eh
Sum of electronic and zero-point Energies -1533.374947 Eh
Sum of electronic and thermal Energies -1533.352748 Eh
Sum of electronic and thermal Enthalpies -1533.351804 Eh
Sum of electronic and thermal Free Energies -1533.428631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4504 3.8809 -0.0510 4.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2319 -136.5405 -128.6147 -1.2762 -8.4436 -0.2835

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