GENERAL INFO

Title: 000232255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139343
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: -1625.59387002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7999 0.7347 1.7465 3.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0810 -134.8563 -133.7560 7.5361 -1.7244 -5.4150

JOB |

Energies

Energy Value Units
SCF Done: -1625.59376374 Eh
Zero-point correction 0.321375 Eh
Thermal correction to Energy 0.340895 Eh
Thermal correction to Enthalpy 0.341840 Eh
Thermal correction to Gibbs Free Energy 0.269665 Eh
Sum of electronic and zero-point Energies -1625.272389 Eh
Sum of electronic and thermal Energies -1625.252868 Eh
Sum of electronic and thermal Enthalpies -1625.251924 Eh
Sum of electronic and thermal Free Energies -1625.324099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8997 -0.1740 1.7285 3.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9488 -131.6708 -136.6999 7.7616 1.6499 4.6219

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