GENERAL INFO

Title: 000027656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 1 S 1
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: -826.370215036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8048 -0.1388 0.5381 0.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8094 -74.5930 -82.3953 3.8415 -0.8455 -2.0433

JOB |

Energies

Energy Value Units
SCF Done: -826.370251546 Eh
Zero-point correction 0.253557 Eh
Thermal correction to Energy 0.266736 Eh
Thermal correction to Enthalpy 0.267680 Eh
Thermal correction to Gibbs Free Energy 0.215706 Eh
Sum of electronic and zero-point Energies -826.116694 Eh
Sum of electronic and thermal Energies -826.103516 Eh
Sum of electronic and thermal Enthalpies -826.102571 Eh
Sum of electronic and thermal Free Energies -826.154546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5644 -0.5332 -0.5929 0.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9111 -76.0166 -81.8275 2.6417 3.1953 -0.2324

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