GENERAL INFO

Title: 000233872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2S
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: -1181.53181165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4964 1.2708 0.7526 3.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8902 -108.8186 -121.9822 -0.3633 -3.0566 -4.7762

JOB |

Energies

Energy Value Units
SCF Done: -1181.53185606 Eh
Zero-point correction 0.242133 Eh
Thermal correction to Energy 0.259067 Eh
Thermal correction to Enthalpy 0.260011 Eh
Thermal correction to Gibbs Free Energy 0.197032 Eh
Sum of electronic and zero-point Energies -1181.289723 Eh
Sum of electronic and thermal Energies -1181.272789 Eh
Sum of electronic and thermal Enthalpies -1181.271845 Eh
Sum of electronic and thermal Free Energies -1181.334824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5603 -0.6260 1.1569 3.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7802 -107.8616 -123.3169 2.9461 1.5951 -2.3899

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