GENERAL INFO

Title: 000074178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 1 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: -1058.28921826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1681 -0.3596 -1.5796 2.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2049 -106.6132 -118.4959 -4.6939 0.4710 -6.9981

JOB |

Energies

Energy Value Units
SCF Done: -1058.28915443 Eh
Zero-point correction 0.348980 Eh
Thermal correction to Energy 0.369538 Eh
Thermal correction to Enthalpy 0.370482 Eh
Thermal correction to Gibbs Free Energy 0.300764 Eh
Sum of electronic and zero-point Energies -1057.940174 Eh
Sum of electronic and thermal Energies -1057.919616 Eh
Sum of electronic and thermal Enthalpies -1057.918672 Eh
Sum of electronic and thermal Free Energies -1057.988390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9202 -1.1060 -1.5539 2.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8663 -106.0095 -115.9843 -5.4555 -1.1886 -7.9340

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