GENERAL INFO

Title: 000108978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 3 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: -2141.79231916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3659 0.4387 -0.7803 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9422 -104.8763 -106.7688 6.0937 5.0007 -1.0333

JOB |

Energies

Energy Value Units
SCF Done: -2141.79229472 Eh
Zero-point correction 0.141742 Eh
Thermal correction to Energy 0.156253 Eh
Thermal correction to Enthalpy 0.157197 Eh
Thermal correction to Gibbs Free Energy 0.096993 Eh
Sum of electronic and zero-point Energies -2141.650552 Eh
Sum of electronic and thermal Energies -2141.636042 Eh
Sum of electronic and thermal Enthalpies -2141.635097 Eh
Sum of electronic and thermal Free Energies -2141.695302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3322 -0.0951 1.0082 3.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7516 -103.8292 -105.8532 -7.0324 3.9960 0.6064

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