GENERAL INFO

Title: 000067091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1548.90170150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2512 -1.4891 -0.4257 3.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8275 -154.7169 -156.8668 -20.7924 1.9030 -2.4634

JOB |

Energies

Energy Value Units
SCF Done: -1548.90172046 Eh
Zero-point correction 0.396581 Eh
Thermal correction to Energy 0.422572 Eh
Thermal correction to Enthalpy 0.423516 Eh
Thermal correction to Gibbs Free Energy 0.340760 Eh
Sum of electronic and zero-point Energies -1548.505140 Eh
Sum of electronic and thermal Energies -1548.479149 Eh
Sum of electronic and thermal Enthalpies -1548.478205 Eh
Sum of electronic and thermal Free Energies -1548.560961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2878 1.3779 -0.5105 3.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2423 -155.6857 -157.0906 -22.4756 -1.5328 2.1344

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