GENERAL INFO

Title: 000234994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl3N2O4S
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: -2493.99100979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1922 -2.7777 -1.6159 4.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9923 -137.1157 -126.7602 10.7347 -0.9550 1.7940

JOB |

Energies

Energy Value Units
SCF Done: -2493.99101794 Eh
Zero-point correction 0.107171 Eh
Thermal correction to Energy 0.123885 Eh
Thermal correction to Enthalpy 0.124829 Eh
Thermal correction to Gibbs Free Energy 0.059839 Eh
Sum of electronic and zero-point Energies -2493.883847 Eh
Sum of electronic and thermal Energies -2493.867133 Eh
Sum of electronic and thermal Enthalpies -2493.866189 Eh
Sum of electronic and thermal Free Energies -2493.931179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4068 -2.4554 -1.6986 4.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2905 -140.2073 -126.5964 9.7771 -2.5050 1.9186

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