GENERAL INFO

Title: 000237474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO2S
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: -1145.72667942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2689 -1.0149 4.5151 5.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3823 -111.4871 -119.9691 0.0454 12.5691 5.3393

JOB |

Energies

Energy Value Units
SCF Done: -1145.72657070 Eh
Zero-point correction 0.278362 Eh
Thermal correction to Energy 0.296709 Eh
Thermal correction to Enthalpy 0.297653 Eh
Thermal correction to Gibbs Free Energy 0.230629 Eh
Sum of electronic and zero-point Energies -1145.448209 Eh
Sum of electronic and thermal Energies -1145.429862 Eh
Sum of electronic and thermal Enthalpies -1145.428918 Eh
Sum of electronic and thermal Free Energies -1145.495942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8450 1.2130 -4.7467 5.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4117 -112.3982 -122.1163 1.5171 -9.1851 5.3852

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