GENERAL INFO

Title: 000270417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O4S
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: -1357.27511477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1193 -0.1873 4.8934 5.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7413 -128.3543 -150.0266 -1.6329 5.0526 -2.4079

JOB |

Energies

Energy Value Units
SCF Done: -1357.27511792 Eh
Zero-point correction 0.328784 Eh
Thermal correction to Energy 0.352021 Eh
Thermal correction to Enthalpy 0.352965 Eh
Thermal correction to Gibbs Free Energy 0.273767 Eh
Sum of electronic and zero-point Energies -1356.946334 Eh
Sum of electronic and thermal Energies -1356.923097 Eh
Sum of electronic and thermal Enthalpies -1356.922153 Eh
Sum of electronic and thermal Free Energies -1357.001351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0793 0.3871 -4.8988 5.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8512 -129.1371 -148.8590 0.7549 5.6536 4.3953

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