GENERAL INFO

Title: 000069593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -2761.58242957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9095 -7.6706 -0.6448 8.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0687 -122.3693 -137.1612 8.1257 1.2457 1.5451

JOB |

Energies

Energy Value Units
SCF Done: -2761.58245641 Eh
Zero-point correction 0.101894 Eh
Thermal correction to Energy 0.119608 Eh
Thermal correction to Enthalpy 0.120552 Eh
Thermal correction to Gibbs Free Energy 0.054119 Eh
Sum of electronic and zero-point Energies -2761.480562 Eh
Sum of electronic and thermal Energies -2761.462849 Eh
Sum of electronic and thermal Enthalpies -2761.461904 Eh
Sum of electronic and thermal Free Energies -2761.528337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2579 7.8872 -0.6470 8.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5078 -119.4749 -137.1755 6.7116 0.8199 -2.2903

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