GENERAL INFO

Title: 000066415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 6 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: -1548.01333989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0170 1.6869 -5.0794 8.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2831 -156.9096 -156.5784 1.2725 -13.4535 3.3311

JOB |

Energies

Energy Value Units
SCF Done: -1548.01329404 Eh
Zero-point correction 0.391695 Eh
Thermal correction to Energy 0.416906 Eh
Thermal correction to Enthalpy 0.417850 Eh
Thermal correction to Gibbs Free Energy 0.334883 Eh
Sum of electronic and zero-point Energies -1547.621599 Eh
Sum of electronic and thermal Energies -1547.596388 Eh
Sum of electronic and thermal Enthalpies -1547.595444 Eh
Sum of electronic and thermal Free Energies -1547.678411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1826 1.9383 -4.7469 8.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9564 -157.1674 -154.6208 0.4907 -9.6266 2.6673

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