GENERAL INFO

Title: 000128347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 Cl 1 N 5 O 2 S 1
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: -2209.25951488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9483 -3.3350 -0.1223 6.8205

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.3067 -188.4087 -212.0086 -18.7834 18.8909 0.0990

JOB |

Energies

Energy Value Units
SCF Done: -2209.25949867 Eh
Zero-point correction 0.440139 Eh
Thermal correction to Energy 0.470004 Eh
Thermal correction to Enthalpy 0.470948 Eh
Thermal correction to Gibbs Free Energy 0.373138 Eh
Sum of electronic and zero-point Energies -2208.819359 Eh
Sum of electronic and thermal Energies -2208.789495 Eh
Sum of electronic and thermal Enthalpies -2208.788551 Eh
Sum of electronic and thermal Free Energies -2208.886361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7118 3.7019 0.4278 6.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.6212 -191.6701 -211.8597 24.9255 -16.4329 3.1872

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