GENERAL INFO

Title: 000184139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 5 S 1
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: -1548.91188108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7867 2.3256 2.7817 10.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7860 -156.7466 -164.7617 -8.4054 -24.2679 -3.8916

JOB |

Energies

Energy Value Units
SCF Done: -1548.91186258 Eh
Zero-point correction 0.396255 Eh
Thermal correction to Energy 0.422451 Eh
Thermal correction to Enthalpy 0.423395 Eh
Thermal correction to Gibbs Free Energy 0.338963 Eh
Sum of electronic and zero-point Energies -1548.515608 Eh
Sum of electronic and thermal Energies -1548.489411 Eh
Sum of electronic and thermal Enthalpies -1548.488467 Eh
Sum of electronic and thermal Free Energies -1548.572900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9414 2.0289 -2.4443 10.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4383 -156.2445 -162.9856 6.1122 -21.4291 2.8238

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