GENERAL INFO

Title: 000190751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 2 N 3 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: -2098.87534092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5567 6.8416 0.3124 8.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5801 -151.1805 -146.1749 -20.8839 -2.4249 -2.8510

JOB |

Energies

Energy Value Units
SCF Done: -2098.87524604 Eh
Zero-point correction 0.271053 Eh
Thermal correction to Energy 0.290969 Eh
Thermal correction to Enthalpy 0.291913 Eh
Thermal correction to Gibbs Free Energy 0.218654 Eh
Sum of electronic and zero-point Energies -2098.604193 Eh
Sum of electronic and thermal Energies -2098.584277 Eh
Sum of electronic and thermal Enthalpies -2098.583333 Eh
Sum of electronic and thermal Free Energies -2098.656592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1256 7.1750 0.1939 8.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7407 -148.9161 -145.9923 -23.2016 -2.2197 -2.2292

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