GENERAL INFO

Title: 000215035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24ClN3OS
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: -1910.64930001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2305 -1.4078 1.2206 1.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1163 -177.5136 -164.5431 29.1677 -13.1263 -6.7356

JOB |

Energies

Energy Value Units
SCF Done: -1910.64913596 Eh
Zero-point correction 0.410699 Eh
Thermal correction to Energy 0.435810 Eh
Thermal correction to Enthalpy 0.436754 Eh
Thermal correction to Gibbs Free Energy 0.352767 Eh
Sum of electronic and zero-point Energies -1910.238437 Eh
Sum of electronic and thermal Energies -1910.213326 Eh
Sum of electronic and thermal Enthalpies -1910.212382 Eh
Sum of electronic and thermal Free Energies -1910.296369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1920 -1.3058 1.3349 1.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0018 -162.8429 -162.9541 24.1931 -12.9006 -10.0729

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