GENERAL INFO

Title: 000190305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 3 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: -2800.74822594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2460 3.8227 -3.1758 4.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5482 -142.5382 -136.9052 -15.8067 -17.3778 8.7250

JOB |

Energies

Energy Value Units
SCF Done: -2800.74827580 Eh
Zero-point correction 0.124321 Eh
Thermal correction to Energy 0.144536 Eh
Thermal correction to Enthalpy 0.145480 Eh
Thermal correction to Gibbs Free Energy 0.073386 Eh
Sum of electronic and zero-point Energies -2800.623954 Eh
Sum of electronic and thermal Energies -2800.603740 Eh
Sum of electronic and thermal Enthalpies -2800.602796 Eh
Sum of electronic and thermal Free Energies -2800.674890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2353 3.2761 3.7372 4.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4206 -136.6068 -140.1709 18.7236 -13.1716 -10.1397

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