GENERAL INFO

Title: 000229741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O11S
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: -1922.57123998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3479 3.1339 1.7363 5.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3566 -169.3012 -204.3975 -4.1647 -8.5655 4.4883

JOB |

Energies

Energy Value Units
SCF Done: -1922.57111145 Eh
Zero-point correction 0.384713 Eh
Thermal correction to Energy 0.417644 Eh
Thermal correction to Enthalpy 0.418589 Eh
Thermal correction to Gibbs Free Energy 0.314875 Eh
Sum of electronic and zero-point Energies -1922.186399 Eh
Sum of electronic and thermal Energies -1922.153467 Eh
Sum of electronic and thermal Enthalpies -1922.152523 Eh
Sum of electronic and thermal Free Energies -1922.256236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7891 1.8550 2.3150 5.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3900 -168.8784 -200.7711 5.3180 -17.4917 1.8366

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