GENERAL INFO

Title: 000185025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 3 N 2 O 1 S 1
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: -2307.87211787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8727 0.4166 -0.1255 0.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1742 -119.7836 -121.5914 -16.3956 5.2067 -1.0387

JOB |

Energies

Energy Value Units
SCF Done: -2307.87208112 Eh
Zero-point correction 0.122619 Eh
Thermal correction to Energy 0.138812 Eh
Thermal correction to Enthalpy 0.139756 Eh
Thermal correction to Gibbs Free Energy 0.074564 Eh
Sum of electronic and zero-point Energies -2307.749462 Eh
Sum of electronic and thermal Energies -2307.733270 Eh
Sum of electronic and thermal Enthalpies -2307.732325 Eh
Sum of electronic and thermal Free Energies -2307.797517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8790 0.4189 -0.0493 0.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7979 -119.9946 -122.0315 17.2835 -0.3294 -0.1392

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