GENERAL INFO

Title: 000083701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 O 2 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: -1097.78562166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6756 -1.4414 -1.7610 3.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2500 -111.9497 -117.2896 16.9964 13.2807 -0.5420

JOB |

Energies

Energy Value Units
SCF Done: -1097.78563041 Eh
Zero-point correction 0.395226 Eh
Thermal correction to Energy 0.417297 Eh
Thermal correction to Enthalpy 0.418241 Eh
Thermal correction to Gibbs Free Energy 0.338905 Eh
Sum of electronic and zero-point Energies -1097.390404 Eh
Sum of electronic and thermal Energies -1097.368333 Eh
Sum of electronic and thermal Enthalpies -1097.367389 Eh
Sum of electronic and thermal Free Energies -1097.446725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6998 1.4284 1.7345 3.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5707 -111.4016 -117.0851 -16.3062 -12.5597 -0.2366

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