GENERAL INFO

Title: 000128661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 1 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: -2004.60170145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0867 1.4857 -3.4825 4.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6718 -176.0422 -165.2824 -4.7424 8.3616 -0.7756

JOB |

Energies

Energy Value Units
SCF Done: -2004.60176545 Eh
Zero-point correction 0.387140 Eh
Thermal correction to Energy 0.415319 Eh
Thermal correction to Enthalpy 0.416263 Eh
Thermal correction to Gibbs Free Energy 0.327065 Eh
Sum of electronic and zero-point Energies -2004.214625 Eh
Sum of electronic and thermal Energies -2004.186446 Eh
Sum of electronic and thermal Enthalpies -2004.185502 Eh
Sum of electronic and thermal Free Energies -2004.274701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9905 2.4525 -2.9525 4.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4082 -175.7639 -164.9738 -4.7543 7.5578 -2.9271

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