GENERAL INFO

Title: 000179054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 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: -2047.27068210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0427 2.2830 0.4870 3.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5406 -96.7274 -94.1937 -5.9691 -2.2244 0.6399

JOB |

Energies

Energy Value Units
SCF Done: -2047.27067005 Eh
Zero-point correction 0.098137 Eh
Thermal correction to Energy 0.109712 Eh
Thermal correction to Enthalpy 0.110657 Eh
Thermal correction to Gibbs Free Energy 0.059037 Eh
Sum of electronic and zero-point Energies -2047.172533 Eh
Sum of electronic and thermal Energies -2047.160958 Eh
Sum of electronic and thermal Enthalpies -2047.160013 Eh
Sum of electronic and thermal Free Energies -2047.211633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8437 1.2389 0.0079 3.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1634 -87.4233 -94.5620 -9.4492 -0.0176 0.0228

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