GENERAL INFO

Title: 000256935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O5S
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: -1474.19133741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3864 -0.6805 -2.3168 3.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3178 -151.4444 -140.5733 14.5924 -2.0924 -2.0277

JOB |

Energies

Energy Value Units
SCF Done: -1474.19138193 Eh
Zero-point correction 0.410470 Eh
Thermal correction to Energy 0.436938 Eh
Thermal correction to Enthalpy 0.437882 Eh
Thermal correction to Gibbs Free Energy 0.352851 Eh
Sum of electronic and zero-point Energies -1473.780911 Eh
Sum of electronic and thermal Energies -1473.754444 Eh
Sum of electronic and thermal Enthalpies -1473.753500 Eh
Sum of electronic and thermal Free Energies -1473.838530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1042 -0.7371 2.5602 3.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8821 -158.8514 -143.2362 -12.1860 0.6396 6.0623

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