GENERAL INFO

Title: 000283432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H28O3S
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: -1249.04632751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9384 -4.7071 0.7191 5.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7857 -134.5727 -139.0412 33.1076 -2.1853 2.7593

JOB |

Energies

Energy Value Units
SCF Done: -1249.04629145 Eh
Zero-point correction 0.411285 Eh
Thermal correction to Energy 0.435154 Eh
Thermal correction to Enthalpy 0.436098 Eh
Thermal correction to Gibbs Free Energy 0.352336 Eh
Sum of electronic and zero-point Energies -1248.635006 Eh
Sum of electronic and thermal Energies -1248.611138 Eh
Sum of electronic and thermal Enthalpies -1248.610194 Eh
Sum of electronic and thermal Free Energies -1248.693956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0213 -2.3364 -4.0897 5.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9784 -139.7911 -131.5708 13.9464 30.1232 0.3759

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