GENERAL INFO

Title: 000281133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClFN3O6S
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: -2229.53320857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5098 -16.8026 3.3585 17.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1016 -180.1497 -193.1096 -3.7334 -10.6438 -0.1754

JOB |

Energies

Energy Value Units
SCF Done: -2229.53320475 Eh
Zero-point correction 0.326722 Eh
Thermal correction to Energy 0.355991 Eh
Thermal correction to Enthalpy 0.356935 Eh
Thermal correction to Gibbs Free Energy 0.262048 Eh
Sum of electronic and zero-point Energies -2229.206483 Eh
Sum of electronic and thermal Energies -2229.177214 Eh
Sum of electronic and thermal Enthalpies -2229.176270 Eh
Sum of electronic and thermal Free Energies -2229.271157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0268 -16.0835 0.9375 17.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0153 -179.2688 -185.2836 -6.2476 -15.6444 0.5501

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