GENERAL INFO

Title: 000292644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180981
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: -1069.79903110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2369 2.1705 0.9328 2.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8304 -100.4657 -102.8939 -5.4652 -5.7783 3.1608

JOB |

Energies

Energy Value Units
SCF Done: -1069.79900564 Eh
Zero-point correction 0.271205 Eh
Thermal correction to Energy 0.287612 Eh
Thermal correction to Enthalpy 0.288556 Eh
Thermal correction to Gibbs Free Energy 0.227041 Eh
Sum of electronic and zero-point Energies -1069.527800 Eh
Sum of electronic and thermal Energies -1069.511394 Eh
Sum of electronic and thermal Enthalpies -1069.510450 Eh
Sum of electronic and thermal Free Energies -1069.571965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2166 2.3364 -0.4173 2.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7297 -100.0713 -104.6259 6.6021 -3.2524 -1.5370

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