GENERAL INFO

Title: 000129713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 Cl 2 N 3 O 1 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: -2333.16988522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0798 0.4906 -4.6968 5.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8721 -188.5876 -176.0431 5.6667 1.3695 -0.8657

JOB |

Energies

Energy Value Units
SCF Done: -2333.16983932 Eh
Zero-point correction 0.416608 Eh
Thermal correction to Energy 0.444184 Eh
Thermal correction to Enthalpy 0.445128 Eh
Thermal correction to Gibbs Free Energy 0.352936 Eh
Sum of electronic and zero-point Energies -2332.753232 Eh
Sum of electronic and thermal Energies -2332.725656 Eh
Sum of electronic and thermal Enthalpies -2332.724712 Eh
Sum of electronic and thermal Free Energies -2332.816904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3009 0.0028 4.5713 5.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7961 -187.4779 -175.6479 -5.9607 3.2895 0.3810

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