GENERAL INFO

Title: 000003328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1211.89402655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3334 1.0394 -2.9492 4.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0013 -129.0127 -130.2716 8.3289 -14.6895 1.5940

JOB |

Energies

Energy Value Units
SCF Done: -1211.89400455 Eh
Zero-point correction 0.407948 Eh
Thermal correction to Energy 0.432924 Eh
Thermal correction to Enthalpy 0.433869 Eh
Thermal correction to Gibbs Free Energy 0.347940 Eh
Sum of electronic and zero-point Energies -1211.486056 Eh
Sum of electronic and thermal Energies -1211.461080 Eh
Sum of electronic and thermal Enthalpies -1211.460136 Eh
Sum of electronic and thermal Free Energies -1211.546065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3773 -0.9667 2.9241 4.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8744 -129.2313 -129.7649 -7.5454 14.2338 1.6718

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