GENERAL INFO

Title: 000229588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22O3S
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: -1016.95528182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9243 3.5978 -0.4308 4.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7933 -103.4471 -101.1535 11.3026 -0.5682 0.0290

JOB |

Energies

Energy Value Units
SCF Done: -1016.95529091 Eh
Zero-point correction 0.308435 Eh
Thermal correction to Energy 0.327985 Eh
Thermal correction to Enthalpy 0.328929 Eh
Thermal correction to Gibbs Free Energy 0.257258 Eh
Sum of electronic and zero-point Energies -1016.646856 Eh
Sum of electronic and thermal Energies -1016.627306 Eh
Sum of electronic and thermal Enthalpies -1016.626362 Eh
Sum of electronic and thermal Free Energies -1016.698033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9470 3.5968 0.3246 4.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1464 -102.8631 -101.1375 -10.5666 -0.1893 0.1718

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