GENERAL INFO

Title: 000284340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180064
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: -1435.33442169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4776 5.8686 1.5723 6.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4389 -156.3130 -160.0368 -12.6357 0.9252 -2.5840

JOB |

Energies

Energy Value Units
SCF Done: -1435.33442388 Eh
Zero-point correction 0.359335 Eh
Thermal correction to Energy 0.381869 Eh
Thermal correction to Enthalpy 0.382813 Eh
Thermal correction to Gibbs Free Energy 0.306039 Eh
Sum of electronic and zero-point Energies -1434.975089 Eh
Sum of electronic and thermal Energies -1434.952555 Eh
Sum of electronic and thermal Enthalpies -1434.951611 Eh
Sum of electronic and thermal Free Energies -1435.028385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5211 5.8844 1.4697 6.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2991 -156.2408 -159.4575 -11.3672 -0.6196 -1.0123

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