GENERAL INFO

Title: 000076667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 3 N 2 O 2 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: -2270.09010733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5968 0.1058 1.4601 4.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7299 -123.3877 -106.8889 -4.2645 4.3260 1.0717

JOB |

Energies

Energy Value Units
SCF Done: -2270.09010083 Eh
Zero-point correction 0.131486 Eh
Thermal correction to Energy 0.147304 Eh
Thermal correction to Enthalpy 0.148248 Eh
Thermal correction to Gibbs Free Energy 0.086534 Eh
Sum of electronic and zero-point Energies -2269.958615 Eh
Sum of electronic and thermal Energies -2269.942797 Eh
Sum of electronic and thermal Enthalpies -2269.941852 Eh
Sum of electronic and thermal Free Energies -2270.003566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5738 -0.2711 1.5108 4.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5922 -123.6106 -107.0006 -3.4854 -5.2202 -1.3366

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