GENERAL INFO

Title: 000016652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12269
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: -1326.17634342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0780 5.4997 -0.2313 5.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4304 -165.5627 -143.0981 -5.1681 0.1101 -0.7467

JOB |

Energies

Energy Value Units
SCF Done: -1326.17635177 Eh
Zero-point correction 0.442294 Eh
Thermal correction to Energy 0.469365 Eh
Thermal correction to Enthalpy 0.470309 Eh
Thermal correction to Gibbs Free Energy 0.380542 Eh
Sum of electronic and zero-point Energies -1325.734057 Eh
Sum of electronic and thermal Energies -1325.706987 Eh
Sum of electronic and thermal Enthalpies -1325.706043 Eh
Sum of electronic and thermal Free Energies -1325.795809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3736 -5.4885 0.2148 5.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9027 -164.3447 -143.0987 4.2375 -0.1514 -0.8895

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