GENERAL INFO

Title: 000232257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139340
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: -1625.59518739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6647 -0.1469 3.6054 3.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2447 -136.8938 -139.1411 3.9589 10.6210 -1.6736

JOB |

Energies

Energy Value Units
SCF Done: -1625.59511119 Eh
Zero-point correction 0.321366 Eh
Thermal correction to Energy 0.340867 Eh
Thermal correction to Enthalpy 0.341811 Eh
Thermal correction to Gibbs Free Energy 0.269754 Eh
Sum of electronic and zero-point Energies -1625.273745 Eh
Sum of electronic and thermal Energies -1625.254244 Eh
Sum of electronic and thermal Enthalpies -1625.253300 Eh
Sum of electronic and thermal Free Energies -1625.325357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9934 -2.2791 2.5754 3.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0583 -137.3772 -135.0104 8.7642 -3.5396 -0.3268

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