GENERAL INFO

Title: 000123408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 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: -2100.16482761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0980 -0.2755 0.0049 1.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9951 -92.6266 -97.1625 -1.6409 -0.4479 0.3819

JOB |

Energies

Energy Value Units
SCF Done: -2100.16483176 Eh
Zero-point correction 0.070439 Eh
Thermal correction to Energy 0.082015 Eh
Thermal correction to Enthalpy 0.082959 Eh
Thermal correction to Gibbs Free Energy 0.029499 Eh
Sum of electronic and zero-point Energies -2100.094393 Eh
Sum of electronic and thermal Energies -2100.082817 Eh
Sum of electronic and thermal Enthalpies -2100.081873 Eh
Sum of electronic and thermal Free Energies -2100.135333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0987 0.2722 0.0013 1.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1616 -92.6098 -97.1870 -1.6592 0.0021 -0.0057

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