GENERAL INFO

Title: 000298312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O5S2
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: -1486.85321403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3418 -3.5799 -3.3399 6.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8750 -106.9288 -107.0956 -3.3550 -2.5795 -3.5278

JOB |

Energies

Energy Value Units
SCF Done: -1486.85318363 Eh
Zero-point correction 0.262724 Eh
Thermal correction to Energy 0.282998 Eh
Thermal correction to Enthalpy 0.283942 Eh
Thermal correction to Gibbs Free Energy 0.211840 Eh
Sum of electronic and zero-point Energies -1486.590459 Eh
Sum of electronic and thermal Energies -1486.570186 Eh
Sum of electronic and thermal Enthalpies -1486.569242 Eh
Sum of electronic and thermal Free Energies -1486.641343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2541 -4.4150 2.2882 6.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3200 -108.1039 -105.2746 4.8768 -2.1958 2.8621

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