GENERAL INFO

Title: 000110649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1249.97455426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3837 0.1960 1.3863 1.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3126 -133.6480 -136.0256 0.4168 -2.6942 -3.4877

JOB |

Energies

Energy Value Units
SCF Done: -1249.97459699 Eh
Zero-point correction 0.419517 Eh
Thermal correction to Energy 0.442888 Eh
Thermal correction to Enthalpy 0.443833 Eh
Thermal correction to Gibbs Free Energy 0.362146 Eh
Sum of electronic and zero-point Energies -1249.555080 Eh
Sum of electronic and thermal Energies -1249.531709 Eh
Sum of electronic and thermal Enthalpies -1249.530764 Eh
Sum of electronic and thermal Free Energies -1249.612451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4085 -0.1200 1.3698 1.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4806 -134.0917 -135.8594 1.5328 -3.5843 -2.4505

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