GENERAL INFO

Title: 000288470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O3S
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: -1473.68839282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1999 0.4135 -0.4183 1.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4470 -158.1806 -165.3575 -11.8340 -11.4719 -13.8415

JOB |

Energies

Energy Value Units
SCF Done: -1473.68833902 Eh
Zero-point correction 0.379912 Eh
Thermal correction to Energy 0.404848 Eh
Thermal correction to Enthalpy 0.405792 Eh
Thermal correction to Gibbs Free Energy 0.323126 Eh
Sum of electronic and zero-point Energies -1473.308427 Eh
Sum of electronic and thermal Energies -1473.283491 Eh
Sum of electronic and thermal Enthalpies -1473.282547 Eh
Sum of electronic and thermal Free Energies -1473.365213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2213 0.3206 -0.4340 1.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2064 -154.4567 -165.9495 -12.6434 -13.9816 -11.9125

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