GENERAL INFO

Title: 000117956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 4 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: -1326.45710244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4533 -3.2101 0.9845 5.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5461 -141.9348 -141.4055 19.1885 -4.7449 1.7844

JOB |

Energies

Energy Value Units
SCF Done: -1326.45694238 Eh
Zero-point correction 0.454529 Eh
Thermal correction to Energy 0.482267 Eh
Thermal correction to Enthalpy 0.483211 Eh
Thermal correction to Gibbs Free Energy 0.389431 Eh
Sum of electronic and zero-point Energies -1326.002413 Eh
Sum of electronic and thermal Energies -1325.974675 Eh
Sum of electronic and thermal Enthalpies -1325.973731 Eh
Sum of electronic and thermal Free Energies -1326.067512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4673 3.3357 0.1297 5.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0500 -142.8467 -140.5816 18.4015 -1.0589 -0.9403

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