GENERAL INFO

Title: 000286678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl3NOS
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: -2407.25395508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6021 1.9287 0.5104 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9541 -133.3818 -133.2970 1.9567 2.5237 6.1529

JOB |

Energies

Energy Value Units
SCF Done: -2407.25392989 Eh
Zero-point correction 0.176168 Eh
Thermal correction to Energy 0.194161 Eh
Thermal correction to Enthalpy 0.195106 Eh
Thermal correction to Gibbs Free Energy 0.125543 Eh
Sum of electronic and zero-point Energies -2407.077762 Eh
Sum of electronic and thermal Energies -2407.059768 Eh
Sum of electronic and thermal Enthalpies -2407.058824 Eh
Sum of electronic and thermal Free Energies -2407.128387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5893 -1.9988 0.0220 2.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6868 -130.2231 -136.4680 -2.8353 -2.0182 5.2701

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