GENERAL INFO

Title: 000260150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O4S
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: -1359.78317119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4282 3.1782 -0.0965 3.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4714 -142.0678 -133.9201 0.7503 -0.8979 -6.6234

JOB |

Energies

Energy Value Units
SCF Done: -1359.78309463 Eh
Zero-point correction 0.380240 Eh
Thermal correction to Energy 0.403093 Eh
Thermal correction to Enthalpy 0.404037 Eh
Thermal correction to Gibbs Free Energy 0.328665 Eh
Sum of electronic and zero-point Energies -1359.402855 Eh
Sum of electronic and thermal Energies -1359.380002 Eh
Sum of electronic and thermal Enthalpies -1359.379058 Eh
Sum of electronic and thermal Free Energies -1359.454430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6481 3.0684 -0.1274 3.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8339 -140.7920 -134.8739 -0.6379 -1.2838 6.9896

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