GENERAL INFO

Title: 000250548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28O2S
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: -1211.79794253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6558 -0.0250 4.7154 4.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0135 -131.7242 -134.4351 -0.0207 6.7729 0.0665

JOB |

Energies

Energy Value Units
SCF Done: -1211.79794149 Eh
Zero-point correction 0.411851 Eh
Thermal correction to Energy 0.436218 Eh
Thermal correction to Enthalpy 0.437162 Eh
Thermal correction to Gibbs Free Energy 0.352189 Eh
Sum of electronic and zero-point Energies -1211.386091 Eh
Sum of electronic and thermal Energies -1211.361723 Eh
Sum of electronic and thermal Enthalpies -1211.360779 Eh
Sum of electronic and thermal Free Energies -1211.445753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6499 -0.0410 4.7161 4.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2385 -131.7235 -134.4137 0.0598 -7.6234 0.0018

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