GENERAL INFO

Title: 000126050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1847.33234455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3594 -3.7702 -0.9455 7.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0888 -177.2502 -181.2430 14.8729 6.5713 7.5994

JOB |

Energies

Energy Value Units
SCF Done: -1847.33232159 Eh
Zero-point correction 0.370560 Eh
Thermal correction to Energy 0.399620 Eh
Thermal correction to Enthalpy 0.400564 Eh
Thermal correction to Gibbs Free Energy 0.305856 Eh
Sum of electronic and zero-point Energies -1846.961762 Eh
Sum of electronic and thermal Energies -1846.932701 Eh
Sum of electronic and thermal Enthalpies -1846.931757 Eh
Sum of electronic and thermal Free Energies -1847.026465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3857 -2.7990 -2.6383 7.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1741 -178.3331 -179.2981 -9.2188 -13.8768 6.9076

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