GENERAL INFO

Title: 000100699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 8 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: -1774.43947574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5061 2.0047 5.7910 6.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8167 -203.4030 -184.2271 11.9429 13.2705 -20.7757

JOB |

Energies

Energy Value Units
SCF Done: -1774.43945386 Eh
Zero-point correction 0.410061 Eh
Thermal correction to Energy 0.437529 Eh
Thermal correction to Enthalpy 0.438473 Eh
Thermal correction to Gibbs Free Energy 0.354609 Eh
Sum of electronic and zero-point Energies -1774.029393 Eh
Sum of electronic and thermal Energies -1774.001925 Eh
Sum of electronic and thermal Enthalpies -1774.000981 Eh
Sum of electronic and thermal Free Energies -1774.084845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6605 2.6962 -5.4868 6.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6295 -208.9797 -179.5597 -10.7485 12.7860 17.6726

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