GENERAL INFO

Title: 000150336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 3 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: -899.209269524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2690 3.5088 -0.8770 3.8329

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9235 -82.0462 -82.2857 -0.6237 -0.0739 0.5828

JOB |

Energies

Energy Value Units
SCF Done: -899.209231225 Eh
Zero-point correction 0.223810 Eh
Thermal correction to Energy 0.239303 Eh
Thermal correction to Enthalpy 0.240247 Eh
Thermal correction to Gibbs Free Energy 0.178318 Eh
Sum of electronic and zero-point Energies -898.985421 Eh
Sum of electronic and thermal Energies -898.969928 Eh
Sum of electronic and thermal Enthalpies -898.968984 Eh
Sum of electronic and thermal Free Energies -899.030913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2980 3.5729 -0.4884 3.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8709 -81.6225 -82.1553 -0.5502 0.1414 0.5662

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