GENERAL INFO

Title: 000284286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O4S
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: -1321.61559595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0208 2.7522 -2.4682 5.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4970 -141.4726 -130.8393 -18.0018 -11.8658 4.9665

JOB |

Energies

Energy Value Units
SCF Done: -1321.61547430 Eh
Zero-point correction 0.371747 Eh
Thermal correction to Energy 0.394612 Eh
Thermal correction to Enthalpy 0.395556 Eh
Thermal correction to Gibbs Free Energy 0.318034 Eh
Sum of electronic and zero-point Energies -1321.243727 Eh
Sum of electronic and thermal Energies -1321.220863 Eh
Sum of electronic and thermal Enthalpies -1321.219918 Eh
Sum of electronic and thermal Free Energies -1321.297441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5812 -3.5478 -2.1016 5.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6333 -146.4957 -132.3305 -13.4814 12.7889 -1.1098

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