GENERAL INFO

Title: 000285420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O3S
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: -1246.48569572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4376 -2.2874 3.7835 4.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7700 -128.7737 -138.7701 5.5158 -12.1267 3.3624

JOB |

Energies

Energy Value Units
SCF Done: -1246.48553933 Eh
Zero-point correction 0.367376 Eh
Thermal correction to Energy 0.388956 Eh
Thermal correction to Enthalpy 0.389900 Eh
Thermal correction to Gibbs Free Energy 0.315375 Eh
Sum of electronic and zero-point Energies -1246.118163 Eh
Sum of electronic and thermal Energies -1246.096583 Eh
Sum of electronic and thermal Enthalpies -1246.095639 Eh
Sum of electronic and thermal Free Energies -1246.170165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6948 2.5404 -3.5054 4.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9519 -131.5684 -135.6873 -3.9669 12.3338 5.9161

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