GENERAL INFO

Title: 000081167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -2268.74144991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6178 -1.2864 1.3062 1.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5005 -115.7489 -113.3815 -0.1619 -8.4384 -1.6683

JOB |

Energies

Energy Value Units
SCF Done: -2268.74148604 Eh
Zero-point correction 0.105160 Eh
Thermal correction to Energy 0.120512 Eh
Thermal correction to Enthalpy 0.121456 Eh
Thermal correction to Gibbs Free Energy 0.060203 Eh
Sum of electronic and zero-point Energies -2268.636326 Eh
Sum of electronic and thermal Energies -2268.620974 Eh
Sum of electronic and thermal Enthalpies -2268.620030 Eh
Sum of electronic and thermal Free Energies -2268.681283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1314 0.1162 1.9266 1.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9425 -112.3637 -105.4879 -6.7452 7.2463 -6.2764

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