GENERAL INFO

Title: 000029249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 3 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: -1326.17616594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9163 -3.9222 0.3475 5.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6361 -139.2171 -143.1473 -16.2972 1.1516 -0.4847

JOB |

Energies

Energy Value Units
SCF Done: -1326.17617867 Eh
Zero-point correction 0.441960 Eh
Thermal correction to Energy 0.469101 Eh
Thermal correction to Enthalpy 0.470045 Eh
Thermal correction to Gibbs Free Energy 0.379291 Eh
Sum of electronic and zero-point Energies -1325.734219 Eh
Sum of electronic and thermal Energies -1325.707078 Eh
Sum of electronic and thermal Enthalpies -1325.706134 Eh
Sum of electronic and thermal Free Energies -1325.796887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0704 3.7662 0.2962 5.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1201 -136.8326 -143.1464 -13.7185 -0.8055 0.5963

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