GENERAL INFO

Title: 000031741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 1 O 1 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: -1721.49385192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0133 0.6014 -2.6804 6.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5758 -138.1268 -151.0854 1.4434 -9.2034 5.5162

JOB |

Energies

Energy Value Units
SCF Done: -1721.49383000 Eh
Zero-point correction 0.319195 Eh
Thermal correction to Energy 0.339673 Eh
Thermal correction to Enthalpy 0.340617 Eh
Thermal correction to Gibbs Free Energy 0.270078 Eh
Sum of electronic and zero-point Energies -1721.174635 Eh
Sum of electronic and thermal Energies -1721.154157 Eh
Sum of electronic and thermal Enthalpies -1721.153213 Eh
Sum of electronic and thermal Free Energies -1721.223752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8683 -0.8873 -2.9127 6.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0283 -138.9054 -150.7581 2.7769 8.0760 -6.6180

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