GENERAL INFO

Title: 000169349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1437.17647283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0702 3.2058 -2.9329 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3575 -146.5097 -151.2136 21.8513 -22.1126 -6.2401

JOB |

Energies

Energy Value Units
SCF Done: -1437.17645375 Eh
Zero-point correction 0.422010 Eh
Thermal correction to Energy 0.449866 Eh
Thermal correction to Enthalpy 0.450810 Eh
Thermal correction to Gibbs Free Energy 0.356217 Eh
Sum of electronic and zero-point Energies -1436.754444 Eh
Sum of electronic and thermal Energies -1436.726588 Eh
Sum of electronic and thermal Enthalpies -1436.725644 Eh
Sum of electronic and thermal Free Energies -1436.820237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1290 -0.9941 4.2007 4.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7909 -155.0638 -141.0700 8.3524 -28.0170 -2.1054

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