GENERAL INFO

Title: 000280456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176626
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: -2229.53443477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4538 -14.6705 0.0814 14.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4571 -177.2427 -196.2741 7.2444 -23.9798 10.8783

JOB |

Energies

Energy Value Units
SCF Done: -2229.53433514 Eh
Zero-point correction 0.327378 Eh
Thermal correction to Energy 0.355730 Eh
Thermal correction to Enthalpy 0.356674 Eh
Thermal correction to Gibbs Free Energy 0.264590 Eh
Sum of electronic and zero-point Energies -2229.206957 Eh
Sum of electronic and thermal Energies -2229.178605 Eh
Sum of electronic and thermal Enthalpies -2229.177661 Eh
Sum of electronic and thermal Free Energies -2229.269745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5018 -14.6701 -2.4043 14.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9344 -182.0683 -186.2308 -7.4579 -17.9501 13.1579

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