GENERAL INFO

Title: 000215583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2S
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: -1109.00825885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4276 -2.4696 -2.4096 3.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3664 -109.6151 -112.4145 -5.5043 -2.1217 -0.9796

JOB |

Energies

Energy Value Units
SCF Done: -1109.00826244 Eh
Zero-point correction 0.294955 Eh
Thermal correction to Energy 0.314487 Eh
Thermal correction to Enthalpy 0.315431 Eh
Thermal correction to Gibbs Free Energy 0.242088 Eh
Sum of electronic and zero-point Energies -1108.713308 Eh
Sum of electronic and thermal Energies -1108.693776 Eh
Sum of electronic and thermal Enthalpies -1108.692832 Eh
Sum of electronic and thermal Free Energies -1108.766175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0307 3.0172 1.7281 3.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9691 -111.8843 -110.9523 2.1503 1.5474 -0.9197

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