GENERAL INFO

Title: 000252719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O6S2
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: -1983.90536472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8958 0.1936 0.2403 0.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1815 -190.5738 -162.7158 12.2637 4.7292 -11.5651

JOB |

Energies

Energy Value Units
SCF Done: -1983.90524484 Eh
Zero-point correction 0.394592 Eh
Thermal correction to Energy 0.423760 Eh
Thermal correction to Enthalpy 0.424705 Eh
Thermal correction to Gibbs Free Energy 0.333672 Eh
Sum of electronic and zero-point Energies -1983.510653 Eh
Sum of electronic and thermal Energies -1983.481484 Eh
Sum of electronic and thermal Enthalpies -1983.480540 Eh
Sum of electronic and thermal Free Energies -1983.571573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9029 -0.0619 0.2816 0.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0923 -197.2940 -161.2360 5.5256 0.7085 -10.0232

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