GENERAL INFO

Title: 000024407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -866.752788241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4611 4.1691 -0.9888 4.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2611 -92.7985 -83.5641 -0.0305 -0.0398 -0.2790

JOB |

Energies

Energy Value Units
SCF Done: -866.752766370 Eh
Zero-point correction 0.299721 Eh
Thermal correction to Energy 0.315997 Eh
Thermal correction to Enthalpy 0.316942 Eh
Thermal correction to Gibbs Free Energy 0.255199 Eh
Sum of electronic and zero-point Energies -866.453046 Eh
Sum of electronic and thermal Energies -866.436769 Eh
Sum of electronic and thermal Enthalpies -866.435825 Eh
Sum of electronic and thermal Free Energies -866.497567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3452 3.1909 -2.8757 4.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2725 -90.4862 -86.3282 0.2561 -0.2410 4.0280

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