GENERAL INFO

Title: 000002189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 O 8 S 2
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: -2219.43586221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4069 -6.4902 3.9383 10.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4208 -136.7660 -139.3471 -9.4887 -3.2340 12.0716

JOB |

Energies

Energy Value Units
SCF Done: -2219.43586437 Eh
Zero-point correction 0.141539 Eh
Thermal correction to Energy 0.163571 Eh
Thermal correction to Enthalpy 0.164516 Eh
Thermal correction to Gibbs Free Energy 0.087114 Eh
Sum of electronic and zero-point Energies -2219.294325 Eh
Sum of electronic and thermal Energies -2219.272293 Eh
Sum of electronic and thermal Enthalpies -2219.271349 Eh
Sum of electronic and thermal Free Energies -2219.348750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3373 6.5239 -4.0122 10.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1156 -136.3650 -138.4680 8.6195 4.2894 11.3128

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