GENERAL INFO

Title: 000169971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 5 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: -2819.48788247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5816 1.8467 -0.3730 1.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7415 -153.6012 -138.3530 -2.8839 0.0258 -0.8201

JOB |

Energies

Energy Value Units
SCF Done: -2819.48788494 Eh
Zero-point correction 0.093315 Eh
Thermal correction to Energy 0.111195 Eh
Thermal correction to Enthalpy 0.112139 Eh
Thermal correction to Gibbs Free Energy 0.044277 Eh
Sum of electronic and zero-point Energies -2819.394570 Eh
Sum of electronic and thermal Energies -2819.376690 Eh
Sum of electronic and thermal Enthalpies -2819.375746 Eh
Sum of electronic and thermal Free Energies -2819.443608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8006 1.7839 -0.2564 1.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0376 -153.6228 -138.4024 -3.6096 0.3296 -2.1309

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