GENERAL INFO

Title: 000260734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28O6S2
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: -2100.44656515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2014 -1.4029 -7.5280 7.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6703 -202.4612 -199.5838 28.5314 -4.0244 0.2077

JOB |

Energies

Energy Value Units
SCF Done: -2100.44620936 Eh
Zero-point correction 0.451014 Eh
Thermal correction to Energy 0.482558 Eh
Thermal correction to Enthalpy 0.483502 Eh
Thermal correction to Gibbs Free Energy 0.383990 Eh
Sum of electronic and zero-point Energies -2099.995196 Eh
Sum of electronic and thermal Energies -2099.963652 Eh
Sum of electronic and thermal Enthalpies -2099.962707 Eh
Sum of electronic and thermal Free Energies -2100.062220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1019 -7.6594 -0.0610 7.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1616 -196.9603 -201.9499 -0.5633 -29.5545 0.0868

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