GENERAL INFO

Title: 000148607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 2 N 2 O 3 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: -2314.05768604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3143 -2.4629 3.5162 4.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1850 -188.1381 -157.0317 -13.1803 19.3952 -7.0710

JOB |

Energies

Energy Value Units
SCF Done: -2314.05763700 Eh
Zero-point correction 0.389270 Eh
Thermal correction to Energy 0.417339 Eh
Thermal correction to Enthalpy 0.418283 Eh
Thermal correction to Gibbs Free Energy 0.324268 Eh
Sum of electronic and zero-point Energies -2313.668367 Eh
Sum of electronic and thermal Energies -2313.640298 Eh
Sum of electronic and thermal Enthalpies -2313.639354 Eh
Sum of electronic and thermal Free Energies -2313.733369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1925 -3.1500 -2.9688 4.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9472 -185.8909 -159.3250 16.3278 17.7236 11.6780

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