GENERAL INFO

Title: 000089946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 4 N 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: -2522.66225306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2984 -0.3190 1.3543 3.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8449 -107.0985 -102.4909 -1.4422 5.8521 -0.0582

JOB |

Energies

Energy Value Units
SCF Done: -2522.66225218 Eh
Zero-point correction 0.076022 Eh
Thermal correction to Energy 0.088962 Eh
Thermal correction to Enthalpy 0.089906 Eh
Thermal correction to Gibbs Free Energy 0.034368 Eh
Sum of electronic and zero-point Energies -2522.586230 Eh
Sum of electronic and thermal Energies -2522.573290 Eh
Sum of electronic and thermal Enthalpies -2522.572346 Eh
Sum of electronic and thermal Free Energies -2522.627885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4832 2.9575 1.3665 3.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1339 -105.0169 -102.3316 3.0034 2.4899 5.1459

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