GENERAL INFO

Title: 000032969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 3 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: -1322.61064811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3572 -5.0459 0.2822 5.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3869 -148.2300 -140.3652 11.4564 -1.0469 -9.9679

JOB |

Energies

Energy Value Units
SCF Done: -1322.61065769 Eh
Zero-point correction 0.376594 Eh
Thermal correction to Energy 0.401087 Eh
Thermal correction to Enthalpy 0.402032 Eh
Thermal correction to Gibbs Free Energy 0.318902 Eh
Sum of electronic and zero-point Energies -1322.234064 Eh
Sum of electronic and thermal Energies -1322.209570 Eh
Sum of electronic and thermal Enthalpies -1322.208626 Eh
Sum of electronic and thermal Free Energies -1322.291755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3716 -5.0391 0.2801 5.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9899 -145.5127 -142.6832 -10.8987 0.4538 11.3428

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