GENERAL INFO

Title: 000071209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 2 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2023.09359032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4721 -1.5191 0.8174 1.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2756 -148.4507 -118.6091 8.0527 8.2604 -4.3893

JOB |

Energies

Energy Value Units
SCF Done: -2023.09356803 Eh
Zero-point correction 0.202547 Eh
Thermal correction to Energy 0.220886 Eh
Thermal correction to Enthalpy 0.221830 Eh
Thermal correction to Gibbs Free Energy 0.154816 Eh
Sum of electronic and zero-point Energies -2022.891021 Eh
Sum of electronic and thermal Energies -2022.872682 Eh
Sum of electronic and thermal Enthalpies -2022.871738 Eh
Sum of electronic and thermal Free Energies -2022.938752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5727 1.4081 0.9421 1.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1823 -145.2770 -116.1114 10.0634 -3.9111 1.0437

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