GENERAL INFO

Title: 000084746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1322.58619024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5842 -4.1655 0.7121 4.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3871 -138.5903 -144.7833 -10.0049 1.1249 7.5868

JOB |

Energies

Energy Value Units
SCF Done: -1322.58615161 Eh
Zero-point correction 0.374985 Eh
Thermal correction to Energy 0.399136 Eh
Thermal correction to Enthalpy 0.400080 Eh
Thermal correction to Gibbs Free Energy 0.322005 Eh
Sum of electronic and zero-point Energies -1322.211167 Eh
Sum of electronic and thermal Energies -1322.187015 Eh
Sum of electronic and thermal Enthalpies -1322.186071 Eh
Sum of electronic and thermal Free Energies -1322.264147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6601 3.9566 -1.3449 4.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1722 -134.7621 -147.1006 8.9227 -2.5649 6.4748

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