GENERAL INFO

Title: 000182312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 3 N 2 O 4 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: -2650.97025268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9833 -1.6171 -2.2659 4.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1628 -168.8889 -166.7684 -6.4628 -9.9468 7.6441

JOB |

Energies

Energy Value Units
SCF Done: -2650.97022593 Eh
Zero-point correction 0.218643 Eh
Thermal correction to Energy 0.241532 Eh
Thermal correction to Enthalpy 0.242476 Eh
Thermal correction to Gibbs Free Energy 0.161203 Eh
Sum of electronic and zero-point Energies -2650.751583 Eh
Sum of electronic and thermal Energies -2650.728694 Eh
Sum of electronic and thermal Enthalpies -2650.727750 Eh
Sum of electronic and thermal Free Energies -2650.809023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9605 -0.5016 -2.7709 4.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0117 -174.6404 -161.2976 -3.2337 -10.9671 3.9539

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