GENERAL INFO

Title: 000115357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -1756.59093721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7963 1.5690 1.5571 4.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9263 -82.5860 -98.2589 -2.7661 3.1451 1.9916

JOB |

Energies

Energy Value Units
SCF Done: -1756.59092896 Eh
Zero-point correction 0.147506 Eh
Thermal correction to Energy 0.162315 Eh
Thermal correction to Enthalpy 0.163259 Eh
Thermal correction to Gibbs Free Energy 0.101376 Eh
Sum of electronic and zero-point Energies -1756.443423 Eh
Sum of electronic and thermal Energies -1756.428614 Eh
Sum of electronic and thermal Enthalpies -1756.427670 Eh
Sum of electronic and thermal Free Energies -1756.489553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8968 -1.9068 -0.6885 4.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3217 -83.2757 -97.6354 -0.4494 -4.0523 -4.3762

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