GENERAL INFO

Title: 000283032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180595
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: -2229.52730759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5609 8.6640 0.2781 8.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.2748 -195.0802 -178.3503 4.0690 -13.6164 -8.6161

JOB |

Energies

Energy Value Units
SCF Done: -2229.52721523 Eh
Zero-point correction 0.327580 Eh
Thermal correction to Energy 0.356769 Eh
Thermal correction to Enthalpy 0.357714 Eh
Thermal correction to Gibbs Free Energy 0.259179 Eh
Sum of electronic and zero-point Energies -2229.199635 Eh
Sum of electronic and thermal Energies -2229.170446 Eh
Sum of electronic and thermal Enthalpies -2229.169502 Eh
Sum of electronic and thermal Free Energies -2229.268037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6336 8.6200 -0.8643 8.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.9849 -196.1788 -177.8183 3.7624 -18.5652 -4.4252

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