GENERAL INFO

Title: 000250599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O4S
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: -1400.22978835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9342 3.0509 0.2335 3.6199

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8123 -143.6210 -140.6706 -12.7929 4.0924 -2.7328

JOB |

Energies

Energy Value Units
SCF Done: -1400.22982491 Eh
Zero-point correction 0.428801 Eh
Thermal correction to Energy 0.453810 Eh
Thermal correction to Enthalpy 0.454754 Eh
Thermal correction to Gibbs Free Energy 0.369692 Eh
Sum of electronic and zero-point Energies -1399.801024 Eh
Sum of electronic and thermal Energies -1399.776015 Eh
Sum of electronic and thermal Enthalpies -1399.775071 Eh
Sum of electronic and thermal Free Energies -1399.860133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6727 -3.5470 0.2658 3.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8791 -152.4909 -144.2260 -12.8040 -3.7776 -3.3837

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