GENERAL INFO

Title: 000119207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 5 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: -1513.30556760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9129 0.0944 -3.3681 3.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.0468 -146.9161 -163.7333 -4.0641 -8.8538 -2.8066

JOB |

Energies

Energy Value Units
SCF Done: -1513.30564074 Eh
Zero-point correction 0.439363 Eh
Thermal correction to Energy 0.464779 Eh
Thermal correction to Enthalpy 0.465723 Eh
Thermal correction to Gibbs Free Energy 0.384249 Eh
Sum of electronic and zero-point Energies -1512.866278 Eh
Sum of electronic and thermal Energies -1512.840862 Eh
Sum of electronic and thermal Enthalpies -1512.839918 Eh
Sum of electronic and thermal Free Energies -1512.921392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9727 0.0277 3.3527 3.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.8132 -147.2865 -163.6940 5.7156 11.5110 -3.4423

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