GENERAL INFO

Title: 000273908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O4S
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: -1360.85854210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7851 -1.1932 6.0490 6.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4478 -144.2166 -147.0759 2.9800 13.2753 -4.2408

JOB |

Energies

Energy Value Units
SCF Done: -1360.85844731 Eh
Zero-point correction 0.400416 Eh
Thermal correction to Energy 0.423201 Eh
Thermal correction to Enthalpy 0.424145 Eh
Thermal correction to Gibbs Free Energy 0.348060 Eh
Sum of electronic and zero-point Energies -1360.458032 Eh
Sum of electronic and thermal Energies -1360.435247 Eh
Sum of electronic and thermal Enthalpies -1360.434302 Eh
Sum of electronic and thermal Free Energies -1360.510388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6699 5.9929 -1.5064 6.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3071 -141.4336 -147.9524 9.9383 -9.1138 4.0119

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