GENERAL INFO

Title: 000164866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 N 1 O 2 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: -1950.32210768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3599 -1.5703 -4.0135 6.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8543 -139.9260 -122.1286 -7.6733 -19.6603 1.7810

JOB |

Energies

Energy Value Units
SCF Done: -1950.32212435 Eh
Zero-point correction 0.243973 Eh
Thermal correction to Energy 0.263098 Eh
Thermal correction to Enthalpy 0.264042 Eh
Thermal correction to Gibbs Free Energy 0.193283 Eh
Sum of electronic and zero-point Energies -1950.078151 Eh
Sum of electronic and thermal Energies -1950.059027 Eh
Sum of electronic and thermal Enthalpies -1950.058082 Eh
Sum of electronic and thermal Free Energies -1950.128841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3213 1.4905 4.0848 6.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7280 -140.0803 -122.4851 7.6809 21.1839 1.1705

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