GENERAL INFO

Title: 000008442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1325.04942348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1509 -4.1243 -1.3072 4.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7310 -161.4033 -143.1968 6.1605 4.1868 -5.5835

JOB |

Energies

Energy Value Units
SCF Done: -1325.04942007 Eh
Zero-point correction 0.421797 Eh
Thermal correction to Energy 0.446697 Eh
Thermal correction to Enthalpy 0.447641 Eh
Thermal correction to Gibbs Free Energy 0.362036 Eh
Sum of electronic and zero-point Energies -1324.627623 Eh
Sum of electronic and thermal Energies -1324.602723 Eh
Sum of electronic and thermal Enthalpies -1324.601779 Eh
Sum of electronic and thermal Free Energies -1324.687384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1129 -4.1238 -1.3411 4.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3170 -160.1356 -143.3714 5.0052 4.0756 -5.7064

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