GENERAL INFO

Title: 000002129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 Cl 2 N 2 O 4 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: -2465.07694636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5628 4.0224 1.5803 10.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9328 -202.2168 -183.3013 2.5532 12.3851 -5.2230

JOB |

Energies

Energy Value Units
SCF Done: -2465.07693157 Eh
Zero-point correction 0.399611 Eh
Thermal correction to Energy 0.430140 Eh
Thermal correction to Enthalpy 0.431084 Eh
Thermal correction to Gibbs Free Energy 0.332229 Eh
Sum of electronic and zero-point Energies -2464.677321 Eh
Sum of electronic and thermal Energies -2464.646791 Eh
Sum of electronic and thermal Enthalpies -2464.645847 Eh
Sum of electronic and thermal Free Energies -2464.744702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5567 4.3293 -0.2297 10.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6351 -204.8869 -180.7017 6.2605 10.8689 0.1960

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