GENERAL INFO

Title: 000080786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 O 3 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: -2233.27559678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6202 -1.8711 1.2035 2.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1809 -103.7936 -105.6390 0.9401 -8.0952 -0.5622

JOB |

Energies

Energy Value Units
SCF Done: -2233.27562385 Eh
Zero-point correction 0.079314 Eh
Thermal correction to Energy 0.093091 Eh
Thermal correction to Enthalpy 0.094035 Eh
Thermal correction to Gibbs Free Energy 0.037513 Eh
Sum of electronic and zero-point Energies -2233.196310 Eh
Sum of electronic and thermal Energies -2233.182533 Eh
Sum of electronic and thermal Enthalpies -2233.181589 Eh
Sum of electronic and thermal Free Energies -2233.238111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4419 2.0218 1.1872 2.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9992 -103.9921 -106.4426 1.7707 8.2935 -0.2007

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