GENERAL INFO

Title: 000033975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 3 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: -1286.92456266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8903 -3.7471 -1.9556 5.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2307 -123.0912 -144.6509 9.0588 6.3357 0.7292

JOB |

Energies

Energy Value Units
SCF Done: -1286.92457093 Eh
Zero-point correction 0.415801 Eh
Thermal correction to Energy 0.440677 Eh
Thermal correction to Enthalpy 0.441622 Eh
Thermal correction to Gibbs Free Energy 0.357267 Eh
Sum of electronic and zero-point Energies -1286.508770 Eh
Sum of electronic and thermal Energies -1286.483893 Eh
Sum of electronic and thermal Enthalpies -1286.482949 Eh
Sum of electronic and thermal Free Energies -1286.567304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0719 -3.4638 -2.1878 5.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3207 -120.3643 -146.6321 6.0313 6.4380 -0.1867

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