GENERAL INFO

Title: 000298226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O10S2
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: -2399.80017078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5406 3.3530 0.8118 4.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5272 -197.5381 -218.3165 10.6407 21.3097 4.5644

JOB |

Energies

Energy Value Units
SCF Done: -2399.80012568 Eh
Zero-point correction 0.450083 Eh
Thermal correction to Energy 0.484510 Eh
Thermal correction to Enthalpy 0.485454 Eh
Thermal correction to Gibbs Free Energy 0.380320 Eh
Sum of electronic and zero-point Energies -2399.350042 Eh
Sum of electronic and thermal Energies -2399.315615 Eh
Sum of electronic and thermal Enthalpies -2399.314671 Eh
Sum of electronic and thermal Free Energies -2399.419806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0609 -2.9076 -0.7268 4.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0327 -191.4379 -221.6762 -16.7676 -15.7582 4.9069

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