GENERAL INFO

Title: 000286208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20O2S
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: -1435.30903229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9094 3.5396 -5.2363 6.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4415 -147.5414 -171.6926 -0.2352 -3.5356 13.2836

JOB |

Energies

Energy Value Units
SCF Done: -1435.30894308 Eh
Zero-point correction 0.357105 Eh
Thermal correction to Energy 0.380665 Eh
Thermal correction to Enthalpy 0.381609 Eh
Thermal correction to Gibbs Free Energy 0.299679 Eh
Sum of electronic and zero-point Energies -1434.951838 Eh
Sum of electronic and thermal Energies -1434.928278 Eh
Sum of electronic and thermal Enthalpies -1434.927334 Eh
Sum of electronic and thermal Free Energies -1435.009264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 2.7688 -5.7483 6.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9485 -144.3756 -170.4429 -0.1513 -8.0238 8.6731

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