GENERAL INFO

Title: 000002717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 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: -1563.71962230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9226 -3.0777 0.2587 3.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6256 -131.3499 -109.4999 0.7088 -7.9216 7.7098

JOB |

Energies

Energy Value Units
SCF Done: -1563.71962325 Eh
Zero-point correction 0.212193 Eh
Thermal correction to Energy 0.229272 Eh
Thermal correction to Enthalpy 0.230216 Eh
Thermal correction to Gibbs Free Energy 0.166338 Eh
Sum of electronic and zero-point Energies -1563.507430 Eh
Sum of electronic and thermal Energies -1563.490351 Eh
Sum of electronic and thermal Enthalpies -1563.489407 Eh
Sum of electronic and thermal Free Energies -1563.553286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1377 -2.9977 -0.3340 3.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7981 -131.7450 -105.4612 3.2505 -3.6937 3.9302

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