GENERAL INFO

Title: 000211876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2S
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: -1031.55983793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1666 -2.9238 -2.5348 5.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9798 -101.7593 -101.6578 5.5469 4.7169 -5.4399

JOB |

Energies

Energy Value Units
SCF Done: -1031.55977989 Eh
Zero-point correction 0.258968 Eh
Thermal correction to Energy 0.276609 Eh
Thermal correction to Enthalpy 0.277553 Eh
Thermal correction to Gibbs Free Energy 0.210718 Eh
Sum of electronic and zero-point Energies -1031.300812 Eh
Sum of electronic and thermal Energies -1031.283171 Eh
Sum of electronic and thermal Enthalpies -1031.282227 Eh
Sum of electronic and thermal Free Energies -1031.349062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7393 3.5236 -2.2544 5.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1543 -105.2246 -99.9494 3.0638 -2.2168 5.6699

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