GENERAL INFO

Title: 000207314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19ClN2O2S
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: -1775.92140121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2928 -1.2452 1.9598 3.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2357 -135.2843 -146.2828 2.8006 -11.6236 -0.1360

JOB |

Energies

Energy Value Units
SCF Done: -1775.92137091 Eh
Zero-point correction 0.328529 Eh
Thermal correction to Energy 0.350928 Eh
Thermal correction to Enthalpy 0.351873 Eh
Thermal correction to Gibbs Free Energy 0.274202 Eh
Sum of electronic and zero-point Energies -1775.592842 Eh
Sum of electronic and thermal Energies -1775.570443 Eh
Sum of electronic and thermal Enthalpies -1775.569498 Eh
Sum of electronic and thermal Free Energies -1775.647169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3848 -1.3314 -1.7838 3.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6978 -134.7168 -145.7400 -1.9754 -10.5802 -0.1885

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