GENERAL INFO

Title: 000118805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -1208.42387370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7823 -0.5500 0.2753 5.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1765 -122.1135 -122.2831 -6.6203 -1.6388 -0.1357

JOB |

Energies

Energy Value Units
SCF Done: -1208.42376988 Eh
Zero-point correction 0.358653 Eh
Thermal correction to Energy 0.380707 Eh
Thermal correction to Enthalpy 0.381651 Eh
Thermal correction to Gibbs Free Energy 0.303451 Eh
Sum of electronic and zero-point Energies -1208.065117 Eh
Sum of electronic and thermal Energies -1208.043063 Eh
Sum of electronic and thermal Enthalpies -1208.042118 Eh
Sum of electronic and thermal Free Energies -1208.120318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7927 -0.4940 -0.1135 5.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6259 -122.2000 -122.2845 7.5332 -2.4759 0.1209

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