GENERAL INFO

Title: 000232256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19ClN2S
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: -1625.59065103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4478 -1.1061 0.2552 1.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9374 -135.7981 -137.5834 -4.5345 -6.9919 0.2486

JOB |

Energies

Energy Value Units
SCF Done: -1625.59064803 Eh
Zero-point correction 0.321428 Eh
Thermal correction to Energy 0.340790 Eh
Thermal correction to Enthalpy 0.341734 Eh
Thermal correction to Gibbs Free Energy 0.269962 Eh
Sum of electronic and zero-point Energies -1625.269220 Eh
Sum of electronic and thermal Energies -1625.249858 Eh
Sum of electronic and thermal Enthalpies -1625.248914 Eh
Sum of electronic and thermal Free Energies -1625.320686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4484 1.1039 -0.2643 1.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3380 -135.3431 -137.3294 4.6884 6.9965 0.4299

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