GENERAL INFO

Title: 000081856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 O 5 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: -1323.05827942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6534 -1.1466 2.3071 2.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9924 -139.9407 -133.7863 7.2246 -9.6679 -6.7864

JOB |

Energies

Energy Value Units
SCF Done: -1323.05820309 Eh
Zero-point correction 0.404202 Eh
Thermal correction to Energy 0.429973 Eh
Thermal correction to Enthalpy 0.430917 Eh
Thermal correction to Gibbs Free Energy 0.342458 Eh
Sum of electronic and zero-point Energies -1322.654001 Eh
Sum of electronic and thermal Energies -1322.628230 Eh
Sum of electronic and thermal Enthalpies -1322.627286 Eh
Sum of electronic and thermal Free Energies -1322.715745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6482 1.4192 -2.1517 2.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4385 -137.8146 -135.7091 -8.3511 7.9516 -7.5115

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