GENERAL INFO

Title: 000268018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10O6S2
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: -1404.69414855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6312 -0.9264 0.3276 1.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2783 -88.8798 -98.3751 -27.2482 -0.7893 0.3875

JOB |

Energies

Energy Value Units
SCF Done: -1404.69414929 Eh
Zero-point correction 0.151165 Eh
Thermal correction to Energy 0.167797 Eh
Thermal correction to Enthalpy 0.168741 Eh
Thermal correction to Gibbs Free Energy 0.102198 Eh
Sum of electronic and zero-point Energies -1404.542984 Eh
Sum of electronic and thermal Energies -1404.526352 Eh
Sum of electronic and thermal Enthalpies -1404.525408 Eh
Sum of electronic and thermal Free Energies -1404.591951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6324 0.8845 -0.4228 1.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5782 -89.6789 -98.3811 27.1811 -0.8262 -0.8976

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