GENERAL INFO

Title: 000020631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 N 1 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: -1903.06803174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2708 2.2861 0.0514 6.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1718 -107.0515 -104.1341 4.0855 -0.4580 -0.6149

JOB |

Energies

Energy Value Units
SCF Done: -1903.06799721 Eh
Zero-point correction 0.087654 Eh
Thermal correction to Energy 0.101406 Eh
Thermal correction to Enthalpy 0.102350 Eh
Thermal correction to Gibbs Free Energy 0.045171 Eh
Sum of electronic and zero-point Energies -1902.980343 Eh
Sum of electronic and thermal Energies -1902.966592 Eh
Sum of electronic and thermal Enthalpies -1902.965647 Eh
Sum of electronic and thermal Free Energies -1903.022826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0579 -2.7621 0.4820 6.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4065 -106.9737 -104.3494 3.4620 1.5616 0.8152

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