GENERAL INFO

Title: 000171958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1247.67470924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0740 -3.8839 -1.4586 4.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2475 -126.5595 -133.8892 16.2462 0.7714 -7.1573

JOB |

Energies

Energy Value Units
SCF Done: -1247.67472175 Eh
Zero-point correction 0.386545 Eh
Thermal correction to Energy 0.410616 Eh
Thermal correction to Enthalpy 0.411560 Eh
Thermal correction to Gibbs Free Energy 0.329099 Eh
Sum of electronic and zero-point Energies -1247.288177 Eh
Sum of electronic and thermal Energies -1247.264106 Eh
Sum of electronic and thermal Enthalpies -1247.263161 Eh
Sum of electronic and thermal Free Energies -1247.345623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0892 3.8329 1.5871 4.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5957 -123.6394 -134.3606 -15.8565 -1.5545 -6.5922

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