GENERAL INFO

Title: 000298237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O11S3
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: -2373.27843102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9212 2.7454 -1.1269 6.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4751 -168.7936 -164.0905 -8.1914 -25.5328 15.4754

JOB |

Energies

Energy Value Units
SCF Done: -2373.27849045 Eh
Zero-point correction 0.287144 Eh
Thermal correction to Energy 0.316208 Eh
Thermal correction to Enthalpy 0.317152 Eh
Thermal correction to Gibbs Free Energy 0.225170 Eh
Sum of electronic and zero-point Energies -2372.991347 Eh
Sum of electronic and thermal Energies -2372.962283 Eh
Sum of electronic and thermal Enthalpies -2372.961338 Eh
Sum of electronic and thermal Free Energies -2373.053321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4189 0.9426 1.3379 6.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6305 -156.7036 -171.5825 14.8611 -19.7500 -20.0725

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