GENERAL INFO

Title: 000284404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO2S
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: -1336.11189597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0615 -3.3652 0.1414 6.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4941 -147.0706 -136.0292 -27.5149 -4.9400 0.9060

JOB |

Energies

Energy Value Units
SCF Done: -1336.11191024 Eh
Zero-point correction 0.307804 Eh
Thermal correction to Energy 0.329430 Eh
Thermal correction to Enthalpy 0.330374 Eh
Thermal correction to Gibbs Free Energy 0.253371 Eh
Sum of electronic and zero-point Energies -1335.804106 Eh
Sum of electronic and thermal Energies -1335.782480 Eh
Sum of electronic and thermal Enthalpies -1335.781536 Eh
Sum of electronic and thermal Free Energies -1335.858539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9686 -3.5309 -0.0069 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0036 -149.1780 -136.7517 28.4914 0.1914 0.5751

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