GENERAL INFO

Title: 000005175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 Cl 1 N 1 O 2 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: -1722.85652318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0896 2.9155 -4.5429 5.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3623 -142.3975 -157.5126 -2.6326 2.8071 14.1473

JOB |

Energies

Energy Value Units
SCF Done: -1722.85647323 Eh
Zero-point correction 0.352644 Eh
Thermal correction to Energy 0.375635 Eh
Thermal correction to Enthalpy 0.376579 Eh
Thermal correction to Gibbs Free Energy 0.295657 Eh
Sum of electronic and zero-point Energies -1722.503829 Eh
Sum of electronic and thermal Energies -1722.480838 Eh
Sum of electronic and thermal Enthalpies -1722.479894 Eh
Sum of electronic and thermal Free Energies -1722.560816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2732 -3.8357 -3.7399 5.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8148 -149.4045 -150.4811 -3.9095 -2.9364 -16.0221

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