GENERAL INFO

Title: 000012594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1513.30167932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2393 1.7251 -0.6734 2.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2689 -152.9939 -161.6636 31.3934 12.8051 -0.4929

JOB |

Energies

Energy Value Units
SCF Done: -1513.30161791 Eh
Zero-point correction 0.438632 Eh
Thermal correction to Energy 0.464101 Eh
Thermal correction to Enthalpy 0.465045 Eh
Thermal correction to Gibbs Free Energy 0.383511 Eh
Sum of electronic and zero-point Energies -1512.862986 Eh
Sum of electronic and thermal Energies -1512.837517 Eh
Sum of electronic and thermal Enthalpies -1512.836573 Eh
Sum of electronic and thermal Free Energies -1512.918107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2564 -1.7231 0.6196 2.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3182 -152.2868 -161.6267 -29.5248 -13.9043 0.0848

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