GENERAL INFO

Title: 000175739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1206.16792106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2876 1.5837 0.3966 4.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2038 -115.0556 -125.4000 -10.4863 -2.4392 3.6655

JOB |

Energies

Energy Value Units
SCF Done: -1206.16782848 Eh
Zero-point correction 0.319255 Eh
Thermal correction to Energy 0.337367 Eh
Thermal correction to Enthalpy 0.338311 Eh
Thermal correction to Gibbs Free Energy 0.272710 Eh
Sum of electronic and zero-point Energies -1205.848573 Eh
Sum of electronic and thermal Energies -1205.830462 Eh
Sum of electronic and thermal Enthalpies -1205.829518 Eh
Sum of electronic and thermal Free Energies -1205.895118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2947 -1.6038 -0.1758 4.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5796 -113.9958 -126.4168 10.6334 0.1920 1.1848

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