GENERAL INFO

Title: 000276420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28O4S2
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: -1607.97609309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4554 3.7946 1.8953 4.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2989 -121.0586 -135.9275 13.8971 -2.1609 -0.4737

JOB |

Energies

Energy Value Units
SCF Done: -1607.97607883 Eh
Zero-point correction 0.397783 Eh
Thermal correction to Energy 0.423747 Eh
Thermal correction to Enthalpy 0.424691 Eh
Thermal correction to Gibbs Free Energy 0.337959 Eh
Sum of electronic and zero-point Energies -1607.578295 Eh
Sum of electronic and thermal Energies -1607.552332 Eh
Sum of electronic and thermal Enthalpies -1607.551388 Eh
Sum of electronic and thermal Free Energies -1607.638120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5198 3.5037 1.9006 4.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4724 -134.9784 -136.2131 9.4862 -1.9774 0.2687

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