GENERAL INFO

Title: 000264573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl3N3O2S
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: -2671.22223521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9941 3.1233 -1.8872 11.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6142 -172.1411 -173.0744 -8.5018 6.5972 9.5587

JOB |

Energies

Energy Value Units
SCF Done: -2671.22228364 Eh
Zero-point correction 0.262458 Eh
Thermal correction to Energy 0.287998 Eh
Thermal correction to Enthalpy 0.288943 Eh
Thermal correction to Gibbs Free Energy 0.201405 Eh
Sum of electronic and zero-point Energies -2670.959826 Eh
Sum of electronic and thermal Energies -2670.934285 Eh
Sum of electronic and thermal Enthalpies -2670.933341 Eh
Sum of electronic and thermal Free Energies -2671.020879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5767 3.4828 -3.1926 11.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1585 -166.3607 -180.6839 2.0997 5.9562 7.3619

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