GENERAL INFO

Title: 000274377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O6S2
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: -2099.24427057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8411 3.2972 5.5713 8.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8220 -167.3475 -204.4879 2.6006 8.4757 5.5385

JOB |

Energies

Energy Value Units
SCF Done: -2099.24415430 Eh
Zero-point correction 0.433484 Eh
Thermal correction to Energy 0.464540 Eh
Thermal correction to Enthalpy 0.465484 Eh
Thermal correction to Gibbs Free Energy 0.365808 Eh
Sum of electronic and zero-point Energies -2098.810671 Eh
Sum of electronic and thermal Energies -2098.779614 Eh
Sum of electronic and thermal Enthalpies -2098.778670 Eh
Sum of electronic and thermal Free Energies -2098.878346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4515 -2.5247 -5.4091 8.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0692 -168.3534 -201.4682 -2.4984 -10.5458 8.6831

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