GENERAL INFO

Title: 000187622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 1 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: -1795.54504703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8199 5.8492 -0.1557 5.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5331 -151.0123 -158.8790 -1.8807 4.8837 4.7664

JOB |

Energies

Energy Value Units
SCF Done: -1795.54499752 Eh
Zero-point correction 0.311292 Eh
Thermal correction to Energy 0.334014 Eh
Thermal correction to Enthalpy 0.334959 Eh
Thermal correction to Gibbs Free Energy 0.257800 Eh
Sum of electronic and zero-point Energies -1795.233706 Eh
Sum of electronic and thermal Energies -1795.210983 Eh
Sum of electronic and thermal Enthalpies -1795.210039 Eh
Sum of electronic and thermal Free Energies -1795.287198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0513 2.7039 -4.8361 5.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5591 -150.5799 -157.2071 -2.0832 1.4867 -7.8097

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