GENERAL INFO

Title: 000197115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -1177.44677916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0197 -1.1976 0.6347 2.4324

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7136 -130.6639 -138.6553 15.6200 -12.9812 3.5996

JOB |

Energies

Energy Value Units
SCF Done: -1177.44664084 Eh
Zero-point correction 0.472569 Eh
Thermal correction to Energy 0.497366 Eh
Thermal correction to Enthalpy 0.498310 Eh
Thermal correction to Gibbs Free Energy 0.411341 Eh
Sum of electronic and zero-point Energies -1176.974072 Eh
Sum of electronic and thermal Energies -1176.949275 Eh
Sum of electronic and thermal Enthalpies -1176.948331 Eh
Sum of electronic and thermal Free Energies -1177.035299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9872 -0.8217 -1.1374 2.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8440 -139.5664 -130.6224 15.0677 13.5538 -2.5739

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