GENERAL INFO

Title: 000039134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 2 O 4 S 1
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: -1924.90469904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4089 -1.3877 4.0977 4.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5691 -153.2781 -158.4292 -9.8866 21.2818 -1.3054

JOB |

Energies

Energy Value Units
SCF Done: -1924.90469075 Eh
Zero-point correction 0.309854 Eh
Thermal correction to Energy 0.335397 Eh
Thermal correction to Enthalpy 0.336342 Eh
Thermal correction to Gibbs Free Energy 0.249393 Eh
Sum of electronic and zero-point Energies -1924.594837 Eh
Sum of electronic and thermal Energies -1924.569293 Eh
Sum of electronic and thermal Enthalpies -1924.568349 Eh
Sum of electronic and thermal Free Energies -1924.655298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4687 2.9145 3.1509 4.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2237 -158.1377 -155.4500 -21.8981 -10.2452 -0.3735

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