GENERAL INFO

Title: 000279288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3S
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: -1204.84311895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1889 4.2928 0.9679 6.8036

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5136 -121.8531 -116.4754 13.2898 4.0993 2.4385

JOB |

Energies

Energy Value Units
SCF Done: -1204.84311234 Eh
Zero-point correction 0.299789 Eh
Thermal correction to Energy 0.316332 Eh
Thermal correction to Enthalpy 0.317276 Eh
Thermal correction to Gibbs Free Energy 0.254686 Eh
Sum of electronic and zero-point Energies -1204.543324 Eh
Sum of electronic and thermal Energies -1204.526780 Eh
Sum of electronic and thermal Enthalpies -1204.525836 Eh
Sum of electronic and thermal Free Energies -1204.588426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4125 4.0189 -0.9167 6.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6116 -116.5150 -119.2143 9.2583 -0.6767 2.8177

Report data Creative Commons License
This HTML file Creative Commons License