GENERAL INFO

Title: 000152003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1849.55181523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4718 -1.7352 0.6271 2.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8709 -198.8701 -185.7692 -0.3533 -13.2365 -4.4384

JOB |

Energies

Energy Value Units
SCF Done: -1849.55167493 Eh
Zero-point correction 0.410646 Eh
Thermal correction to Energy 0.440820 Eh
Thermal correction to Enthalpy 0.441764 Eh
Thermal correction to Gibbs Free Energy 0.345103 Eh
Sum of electronic and zero-point Energies -1849.141028 Eh
Sum of electronic and thermal Energies -1849.110855 Eh
Sum of electronic and thermal Enthalpies -1849.109911 Eh
Sum of electronic and thermal Free Energies -1849.206572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4153 -1.8585 0.3323 2.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3816 -197.4387 -187.8220 1.4404 -13.2640 -5.9181

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