GENERAL INFO

Title: 000291331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22OS4
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: -2745.77024403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4758 1.6988 3.9693 4.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4975 -195.0116 -219.0909 -22.1031 0.8162 5.9996

JOB |

Energies

Energy Value Units
SCF Done: -2745.77029213 Eh
Zero-point correction 0.410554 Eh
Thermal correction to Energy 0.441571 Eh
Thermal correction to Enthalpy 0.442515 Eh
Thermal correction to Gibbs Free Energy 0.344757 Eh
Sum of electronic and zero-point Energies -2745.359738 Eh
Sum of electronic and thermal Energies -2745.328721 Eh
Sum of electronic and thermal Enthalpies -2745.327777 Eh
Sum of electronic and thermal Free Energies -2745.425535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1754 -2.1586 -3.8451 4.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8494 -209.8846 -219.6576 18.9535 5.4685 8.1864

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