GENERAL INFO

Title: 000216559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Cl3NO3S
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: -2561.08755512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6506 0.4411 -1.4047 3.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7365 -139.2532 -153.9816 10.6462 -4.7110 -1.8985

JOB |

Energies

Energy Value Units
SCF Done: -2561.08752503 Eh
Zero-point correction 0.247355 Eh
Thermal correction to Energy 0.270161 Eh
Thermal correction to Enthalpy 0.271105 Eh
Thermal correction to Gibbs Free Energy 0.191327 Eh
Sum of electronic and zero-point Energies -2560.840170 Eh
Sum of electronic and thermal Energies -2560.817364 Eh
Sum of electronic and thermal Enthalpies -2560.816420 Eh
Sum of electronic and thermal Free Energies -2560.896198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5177 0.1388 1.6855 3.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5546 -134.8074 -155.2109 -9.8471 1.8239 -2.3153

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