GENERAL INFO

Title: 000275823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O3S
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: -1471.24442730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0402 5.0457 0.0443 5.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2769 -159.9761 -154.1928 18.5454 12.2072 -5.9776

JOB |

Energies

Energy Value Units
SCF Done: -1471.24446908 Eh
Zero-point correction 0.338394 Eh
Thermal correction to Energy 0.359947 Eh
Thermal correction to Enthalpy 0.360891 Eh
Thermal correction to Gibbs Free Energy 0.286742 Eh
Sum of electronic and zero-point Energies -1470.906075 Eh
Sum of electronic and thermal Energies -1470.884522 Eh
Sum of electronic and thermal Enthalpies -1470.883578 Eh
Sum of electronic and thermal Free Energies -1470.957727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0396 5.0442 0.1383 5.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7548 -159.5764 -156.4404 16.8734 10.8302 -7.2683

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