GENERAL INFO

Title: 000221006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132969
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: -1017.02700552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.7751 -1.4747 1.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4013 -101.8311 -94.9984 0.0220 -0.0016 2.8616

JOB |

Energies

Energy Value Units
SCF Done: -1017.02697289 Eh
Zero-point correction 0.305135 Eh
Thermal correction to Energy 0.323870 Eh
Thermal correction to Enthalpy 0.324814 Eh
Thermal correction to Gibbs Free Energy 0.256882 Eh
Sum of electronic and zero-point Energies -1016.721838 Eh
Sum of electronic and thermal Energies -1016.703103 Eh
Sum of electronic and thermal Enthalpies -1016.702159 Eh
Sum of electronic and thermal Free Energies -1016.770091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.6341 -0.3246 1.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4028 -92.7370 -102.6293 -0.0021 0.0020 -1.1904

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