GENERAL INFO

Title: 000252705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28O6S2
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: -1910.18380072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4431 4.4259 -1.6145 4.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1786 -153.9382 -171.2773 -12.9863 11.8501 9.6340

JOB |

Energies

Energy Value Units
SCF Done: -1910.18377451 Eh
Zero-point correction 0.423627 Eh
Thermal correction to Energy 0.454455 Eh
Thermal correction to Enthalpy 0.455399 Eh
Thermal correction to Gibbs Free Energy 0.361562 Eh
Sum of electronic and zero-point Energies -1909.760147 Eh
Sum of electronic and thermal Energies -1909.729319 Eh
Sum of electronic and thermal Enthalpies -1909.728375 Eh
Sum of electronic and thermal Free Energies -1909.822213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1405 4.3389 -0.9375 4.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5281 -152.0662 -167.7990 -10.8063 10.9865 9.6139

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