GENERAL INFO

Title: 000268049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O7S
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: -1315.10908631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1444 -4.0273 -1.0598 4.3188

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4933 -124.7391 -117.0950 -16.5874 1.4373 -4.3179

JOB |

Energies

Energy Value Units
SCF Done: -1315.10907407 Eh
Zero-point correction 0.280759 Eh
Thermal correction to Energy 0.301139 Eh
Thermal correction to Enthalpy 0.302083 Eh
Thermal correction to Gibbs Free Energy 0.231525 Eh
Sum of electronic and zero-point Energies -1314.828315 Eh
Sum of electronic and thermal Energies -1314.807935 Eh
Sum of electronic and thermal Enthalpies -1314.806991 Eh
Sum of electronic and thermal Free Energies -1314.877549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2876 4.2125 0.9073 4.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8665 -115.5335 -118.1425 -16.9351 -7.4108 -1.6870

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