GENERAL INFO

Title: 000138691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -1213.20288069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5848 3.3970 -0.0725 3.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6181 -130.7105 -133.3127 34.4611 -0.6593 0.1104

JOB |

Energies

Energy Value Units
SCF Done: -1213.20288035 Eh
Zero-point correction 0.447800 Eh
Thermal correction to Energy 0.474242 Eh
Thermal correction to Enthalpy 0.475186 Eh
Thermal correction to Gibbs Free Energy 0.385468 Eh
Sum of electronic and zero-point Energies -1212.755081 Eh
Sum of electronic and thermal Energies -1212.728639 Eh
Sum of electronic and thermal Enthalpies -1212.727694 Eh
Sum of electronic and thermal Free Energies -1212.817413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5902 3.3949 -0.0467 3.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4193 -130.5607 -133.3063 33.0427 -0.3937 -0.0649

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