GENERAL INFO

Title: 000243738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Cl3NO2S
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: -2483.40611871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5909 -7.1872 0.4357 7.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2021 -164.1943 -138.1454 11.9784 -5.1872 -1.0939

JOB |

Energies

Energy Value Units
SCF Done: -2483.40612778 Eh
Zero-point correction 0.197991 Eh
Thermal correction to Energy 0.217745 Eh
Thermal correction to Enthalpy 0.218689 Eh
Thermal correction to Gibbs Free Energy 0.147056 Eh
Sum of electronic and zero-point Energies -2483.208137 Eh
Sum of electronic and thermal Energies -2483.188383 Eh
Sum of electronic and thermal Enthalpies -2483.187438 Eh
Sum of electronic and thermal Free Energies -2483.259072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3701 6.4125 -1.3784 7.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1265 -137.8605 -141.3984 16.3488 0.2504 2.6330

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