GENERAL INFO

Title: 000179149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 2 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: -1797.99230612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5088 0.3174 -0.6532 0.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0186 -117.7834 -107.0302 -6.0296 -2.1167 3.0605

JOB |

Energies

Energy Value Units
SCF Done: -1797.99226906 Eh
Zero-point correction 0.203997 Eh
Thermal correction to Energy 0.221322 Eh
Thermal correction to Enthalpy 0.222266 Eh
Thermal correction to Gibbs Free Energy 0.154144 Eh
Sum of electronic and zero-point Energies -1797.788272 Eh
Sum of electronic and thermal Energies -1797.770948 Eh
Sum of electronic and thermal Enthalpies -1797.770003 Eh
Sum of electronic and thermal Free Energies -1797.838125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5320 0.4105 -0.5795 0.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8486 -119.0207 -107.0969 -5.0421 -2.5146 1.5342

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