GENERAL INFO

Title: 000002128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2465.45210077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7457 0.9174 -3.0518 19.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4384 -181.5152 -164.3356 8.0179 -50.2792 6.2569

JOB |

Energies

Energy Value Units
SCF Done: -2465.45200998 Eh
Zero-point correction 0.413788 Eh
Thermal correction to Energy 0.444410 Eh
Thermal correction to Enthalpy 0.445354 Eh
Thermal correction to Gibbs Free Energy 0.346546 Eh
Sum of electronic and zero-point Energies -2465.038222 Eh
Sum of electronic and thermal Energies -2465.007600 Eh
Sum of electronic and thermal Enthalpies -2465.006656 Eh
Sum of electronic and thermal Free Energies -2465.105464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.4055 3.1818 4.5656 20.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5129 -182.0621 -166.1372 -18.4535 -36.3807 0.5931

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