GENERAL INFO

Title: 000273955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2S
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: -1069.62152780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1825 0.0850 3.3729 3.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1965 -101.0115 -107.0587 -0.5007 -6.1527 -0.1040

JOB |

Energies

Energy Value Units
SCF Done: -1069.62150136 Eh
Zero-point correction 0.268925 Eh
Thermal correction to Energy 0.284170 Eh
Thermal correction to Enthalpy 0.285114 Eh
Thermal correction to Gibbs Free Energy 0.225556 Eh
Sum of electronic and zero-point Energies -1069.352576 Eh
Sum of electronic and thermal Energies -1069.337332 Eh
Sum of electronic and thermal Enthalpies -1069.336388 Eh
Sum of electronic and thermal Free Energies -1069.395945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3673 -0.0538 3.3583 3.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7578 -101.0163 -108.5963 -0.0642 -3.9501 0.0626

Report data Creative Commons License
This HTML file Creative Commons License