GENERAL INFO

Title: 000288471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24O2S
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: -1437.81677487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3639 -2.5927 -0.9348 3.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7504 -152.5565 -164.7073 2.7608 -6.5941 -6.6577

JOB |

Energies

Energy Value Units
SCF Done: -1437.81674389 Eh
Zero-point correction 0.403015 Eh
Thermal correction to Energy 0.427659 Eh
Thermal correction to Enthalpy 0.428603 Eh
Thermal correction to Gibbs Free Energy 0.345698 Eh
Sum of electronic and zero-point Energies -1437.413729 Eh
Sum of electronic and thermal Energies -1437.389085 Eh
Sum of electronic and thermal Enthalpies -1437.388141 Eh
Sum of electronic and thermal Free Energies -1437.471046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0480 2.6618 1.1293 3.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0831 -152.1241 -166.7972 -1.6598 4.8271 -3.9677

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