GENERAL INFO

Title: 000103561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1284.97372199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6090 -4.4007 -3.7943 6.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9248 -116.1193 -131.7133 13.9494 17.3024 -2.3589

JOB |

Energies

Energy Value Units
SCF Done: -1284.97367648 Eh
Zero-point correction 0.399131 Eh
Thermal correction to Energy 0.424767 Eh
Thermal correction to Enthalpy 0.425711 Eh
Thermal correction to Gibbs Free Energy 0.337535 Eh
Sum of electronic and zero-point Energies -1284.574545 Eh
Sum of electronic and thermal Energies -1284.548910 Eh
Sum of electronic and thermal Enthalpies -1284.547965 Eh
Sum of electronic and thermal Free Energies -1284.636141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6889 4.5030 -3.5921 6.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1880 -114.7454 -131.2756 12.7774 -16.0014 2.1922

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