GENERAL INFO

Title: 000283808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O4S
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: -1356.09302056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2946 -3.8640 -1.2965 5.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1637 -117.0616 -134.1706 6.6925 -2.5164 -0.9156

JOB |

Energies

Energy Value Units
SCF Done: -1356.09299089 Eh
Zero-point correction 0.311461 Eh
Thermal correction to Energy 0.331649 Eh
Thermal correction to Enthalpy 0.332593 Eh
Thermal correction to Gibbs Free Energy 0.262447 Eh
Sum of electronic and zero-point Energies -1355.781530 Eh
Sum of electronic and thermal Energies -1355.761342 Eh
Sum of electronic and thermal Enthalpies -1355.760398 Eh
Sum of electronic and thermal Free Energies -1355.830544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8602 -4.8345 -1.8723 5.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7476 -124.3144 -134.1423 14.2228 -1.2469 0.0036

Report data Creative Commons License
This HTML file Creative Commons License