GENERAL INFO

Title: 000283219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26O3S
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: -1704.42649380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0912 2.5268 -3.6027 6.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2470 -176.7344 -194.8025 -6.1581 -9.8678 8.3502

JOB |

Energies

Energy Value Units
SCF Done: -1704.42644263 Eh
Zero-point correction 0.458648 Eh
Thermal correction to Energy 0.486656 Eh
Thermal correction to Enthalpy 0.487600 Eh
Thermal correction to Gibbs Free Energy 0.397432 Eh
Sum of electronic and zero-point Energies -1703.967795 Eh
Sum of electronic and thermal Energies -1703.939786 Eh
Sum of electronic and thermal Enthalpies -1703.938842 Eh
Sum of electronic and thermal Free Energies -1704.029011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2751 -1.9298 -3.7062 6.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7390 -177.2131 -194.9419 -7.1204 9.6069 -6.6219

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