GENERAL INFO

Title: 000291601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O10S2
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: -1900.30699022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6857 -2.5962 5.8682 7.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4769 -138.5626 -140.2343 -25.1203 -4.2195 4.9567

JOB |

Energies

Energy Value Units
SCF Done: -1900.30704640 Eh
Zero-point correction 0.285401 Eh
Thermal correction to Energy 0.311111 Eh
Thermal correction to Enthalpy 0.312055 Eh
Thermal correction to Gibbs Free Energy 0.228060 Eh
Sum of electronic and zero-point Energies -1900.021646 Eh
Sum of electronic and thermal Energies -1899.995936 Eh
Sum of electronic and thermal Enthalpies -1899.994991 Eh
Sum of electronic and thermal Free Energies -1900.078986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5539 0.9830 6.4364 7.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8915 -135.0952 -141.8287 -25.6028 -2.9601 -2.4044

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