GENERAL INFO

Title: 000090475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2157.26438161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2544 -4.2831 -2.3112 5.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7906 -111.9502 -139.4523 17.8693 -15.2969 1.8147

JOB |

Energies

Energy Value Units
SCF Done: -2157.26435529 Eh
Zero-point correction 0.287058 Eh
Thermal correction to Energy 0.309913 Eh
Thermal correction to Enthalpy 0.310857 Eh
Thermal correction to Gibbs Free Energy 0.233250 Eh
Sum of electronic and zero-point Energies -2156.977297 Eh
Sum of electronic and thermal Energies -2156.954442 Eh
Sum of electronic and thermal Enthalpies -2156.953498 Eh
Sum of electronic and thermal Free Energies -2157.031106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4822 3.8428 2.2768 4.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8218 -104.1462 -139.2807 -15.1544 12.4656 4.6735

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