GENERAL INFO

Title: 000191167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115315
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: -1097.77996277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5063 1.0419 -1.1258 2.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2003 -117.7104 -119.1367 -2.7632 11.7921 0.1855

JOB |

Energies

Energy Value Units
SCF Done: -1097.77991324 Eh
Zero-point correction 0.395600 Eh
Thermal correction to Energy 0.417639 Eh
Thermal correction to Enthalpy 0.418583 Eh
Thermal correction to Gibbs Free Energy 0.340101 Eh
Sum of electronic and zero-point Energies -1097.384313 Eh
Sum of electronic and thermal Energies -1097.362275 Eh
Sum of electronic and thermal Enthalpies -1097.361330 Eh
Sum of electronic and thermal Free Energies -1097.439812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5055 -1.4863 -0.3845 2.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8346 -119.0359 -117.9219 11.3308 -3.0723 0.3508

Report data Creative Commons License
This HTML file Creative Commons License