GENERAL INFO

Title: 000190099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 2 N 1 O 3 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: -2254.92139843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6767 3.0193 2.5598 4.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2882 -137.6908 -174.6890 4.3393 -17.1239 10.9631

JOB |

Energies

Energy Value Units
SCF Done: -2254.92122082 Eh
Zero-point correction 0.301408 Eh
Thermal correction to Energy 0.325636 Eh
Thermal correction to Enthalpy 0.326580 Eh
Thermal correction to Gibbs Free Energy 0.243587 Eh
Sum of electronic and zero-point Energies -2254.619813 Eh
Sum of electronic and thermal Energies -2254.595585 Eh
Sum of electronic and thermal Enthalpies -2254.594641 Eh
Sum of electronic and thermal Free Energies -2254.677633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2628 -1.6226 3.4509 4.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7873 -147.2841 -168.1052 -7.1393 25.3276 -5.0512

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