GENERAL INFO

Title: 000242525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145973
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: -2100.76692254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0034 -1.0701 -7.0501 8.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6532 -177.2662 -205.7752 -2.9729 3.5516 0.2603

JOB |

Energies

Energy Value Units
SCF Done: -2100.76688027 Eh
Zero-point correction 0.459734 Eh
Thermal correction to Energy 0.492152 Eh
Thermal correction to Enthalpy 0.493096 Eh
Thermal correction to Gibbs Free Energy 0.389464 Eh
Sum of electronic and zero-point Energies -2100.307147 Eh
Sum of electronic and thermal Energies -2100.274729 Eh
Sum of electronic and thermal Enthalpies -2100.273784 Eh
Sum of electronic and thermal Free Energies -2100.377416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8185 -0.7672 7.6389 8.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0675 -178.0240 -202.5619 1.9678 -2.7021 0.0452

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