GENERAL INFO

Title: 000256966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO2S
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: -1032.95253894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2412 -2.4320 -1.5159 2.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5013 -104.9073 -98.2223 2.7716 3.7208 0.7597

JOB |

Energies

Energy Value Units
SCF Done: -1032.95252966 Eh
Zero-point correction 0.285108 Eh
Thermal correction to Energy 0.302715 Eh
Thermal correction to Enthalpy 0.303659 Eh
Thermal correction to Gibbs Free Energy 0.238110 Eh
Sum of electronic and zero-point Energies -1032.667421 Eh
Sum of electronic and thermal Energies -1032.649815 Eh
Sum of electronic and thermal Enthalpies -1032.648871 Eh
Sum of electronic and thermal Free Energies -1032.714420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1313 -2.4225 1.5449 2.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2220 -105.9119 -98.1673 -2.7338 3.8460 -0.3486

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