GENERAL INFO

Title: 000236053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28O3S
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: -1286.92825516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0949 1.7140 2.7937 4.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6845 -133.5784 -144.6409 6.2459 7.9033 -2.9262

JOB |

Energies

Energy Value Units
SCF Done: -1286.92830908 Eh
Zero-point correction 0.413181 Eh
Thermal correction to Energy 0.439673 Eh
Thermal correction to Enthalpy 0.440617 Eh
Thermal correction to Gibbs Free Energy 0.351985 Eh
Sum of electronic and zero-point Energies -1286.515128 Eh
Sum of electronic and thermal Energies -1286.488636 Eh
Sum of electronic and thermal Enthalpies -1286.487692 Eh
Sum of electronic and thermal Free Energies -1286.576324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3790 -1.2081 2.7281 4.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7284 -131.9883 -143.7542 6.6927 -8.5043 1.1697

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