GENERAL INFO

Title: 000239906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O10S2
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: -2245.19715065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1847 -2.6067 0.0190 2.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8935 -199.9550 -176.5184 -0.0814 29.3335 -0.3278

JOB |

Energies

Energy Value Units
SCF Done: -2245.19718982 Eh
Zero-point correction 0.382647 Eh
Thermal correction to Energy 0.414521 Eh
Thermal correction to Enthalpy 0.415465 Eh
Thermal correction to Gibbs Free Energy 0.316355 Eh
Sum of electronic and zero-point Energies -2244.814543 Eh
Sum of electronic and thermal Energies -2244.782669 Eh
Sum of electronic and thermal Enthalpies -2244.781724 Eh
Sum of electronic and thermal Free Energies -2244.880835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4593 -2.5558 0.2921 2.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6959 -200.2992 -188.2428 -4.5959 26.9360 -4.7012

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