GENERAL INFO

Title: 000246517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30O2S
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: -1403.41020144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8278 -1.7362 2.1341 3.3030

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5020 -151.7949 -158.4178 -2.4239 -0.2698 -8.7578

JOB |

Energies

Energy Value Units
SCF Done: -1403.41025770 Eh
Zero-point correction 0.460737 Eh
Thermal correction to Energy 0.488090 Eh
Thermal correction to Enthalpy 0.489034 Eh
Thermal correction to Gibbs Free Energy 0.404299 Eh
Sum of electronic and zero-point Energies -1402.949521 Eh
Sum of electronic and thermal Energies -1402.922168 Eh
Sum of electronic and thermal Enthalpies -1402.921223 Eh
Sum of electronic and thermal Free Energies -1403.005959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9012 -1.5072 2.2421 3.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3968 -152.3297 -158.2007 -1.3083 0.7779 -9.1039

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