GENERAL INFO

Title: 000119605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 O 2 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: -1440.28769576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4386 1.3786 0.9958 3.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8041 -157.6607 -162.5464 -9.7884 -8.1612 4.2838

JOB |

Energies

Energy Value Units
SCF Done: -1440.28771084 Eh
Zero-point correction 0.446734 Eh
Thermal correction to Energy 0.473691 Eh
Thermal correction to Enthalpy 0.474635 Eh
Thermal correction to Gibbs Free Energy 0.388953 Eh
Sum of electronic and zero-point Energies -1439.840976 Eh
Sum of electronic and thermal Energies -1439.814020 Eh
Sum of electronic and thermal Enthalpies -1439.813076 Eh
Sum of electronic and thermal Free Energies -1439.898757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5354 1.3583 0.6097 3.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8582 -153.8056 -164.5682 -9.6669 -4.8529 2.6123

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