GENERAL INFO

Title: 000151190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99436
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: -1213.20333503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4626 3.2582 -0.2287 4.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0121 -135.2972 -133.2781 23.4232 -1.0261 -0.0444

JOB |

Energies

Energy Value Units
SCF Done: -1213.20333795 Eh
Zero-point correction 0.447727 Eh
Thermal correction to Energy 0.474281 Eh
Thermal correction to Enthalpy 0.475225 Eh
Thermal correction to Gibbs Free Energy 0.386071 Eh
Sum of electronic and zero-point Energies -1212.755611 Eh
Sum of electronic and thermal Energies -1212.729057 Eh
Sum of electronic and thermal Enthalpies -1212.728113 Eh
Sum of electronic and thermal Free Energies -1212.817267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4804 -3.2421 0.2627 4.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4742 -134.8027 -133.2511 -22.0932 1.1425 -0.2282

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