GENERAL INFO

Title: 000151667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 9 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: -1810.30840782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5528 -6.2332 3.4480 7.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7633 -191.4865 -169.9464 26.6752 5.0209 -1.2395

JOB |

Energies

Energy Value Units
SCF Done: -1810.30844595 Eh
Zero-point correction 0.382649 Eh
Thermal correction to Energy 0.413315 Eh
Thermal correction to Enthalpy 0.414259 Eh
Thermal correction to Gibbs Free Energy 0.315248 Eh
Sum of electronic and zero-point Energies -1809.925797 Eh
Sum of electronic and thermal Energies -1809.895131 Eh
Sum of electronic and thermal Enthalpies -1809.894187 Eh
Sum of electronic and thermal Free Energies -1809.993198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4630 -7.0742 -0.8901 7.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6752 -189.4854 -173.0634 -19.8920 13.6972 7.4315

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