GENERAL INFO

Title: 000108916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 5 N 1 O 4 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: -3757.61337079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1439 8.4342 0.1539 8.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3000 -164.1794 -172.6530 2.2471 -0.1248 1.7258

JOB |

Energies

Energy Value Units
SCF Done: -3757.61336907 Eh
Zero-point correction 0.115407 Eh
Thermal correction to Energy 0.138114 Eh
Thermal correction to Enthalpy 0.139058 Eh
Thermal correction to Gibbs Free Energy 0.059641 Eh
Sum of electronic and zero-point Energies -3757.497962 Eh
Sum of electronic and thermal Energies -3757.475255 Eh
Sum of electronic and thermal Enthalpies -3757.474311 Eh
Sum of electronic and thermal Free Energies -3757.553728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0244 -7.9662 2.5818 8.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8078 -163.0745 -171.7606 0.5594 -0.8137 -3.0641

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