GENERAL INFO

Title: 000189983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 2 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: -1506.85596671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0462 -4.3379 -2.9109 6.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7196 -128.9257 -111.9653 -16.2698 -0.8202 -4.7836

JOB |

Energies

Energy Value Units
SCF Done: -1506.85595905 Eh
Zero-point correction 0.225625 Eh
Thermal correction to Energy 0.242883 Eh
Thermal correction to Enthalpy 0.243827 Eh
Thermal correction to Gibbs Free Energy 0.174044 Eh
Sum of electronic and zero-point Energies -1506.630334 Eh
Sum of electronic and thermal Energies -1506.613076 Eh
Sum of electronic and thermal Enthalpies -1506.612132 Eh
Sum of electronic and thermal Free Energies -1506.681915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9562 3.4662 3.9770 6.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6681 -125.8092 -115.1546 15.8257 3.8928 -8.8213

Report data Creative Commons License
This HTML file Creative Commons License