GENERAL INFO

Title: 000247226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11Cl3NPS
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: -2370.63346782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8814 3.6488 1.3163 3.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9209 -120.0732 -110.2214 6.6634 1.9116 2.5436

JOB |

Energies

Energy Value Units
SCF Done: -2370.63354971 Eh
Zero-point correction 0.161695 Eh
Thermal correction to Energy 0.176991 Eh
Thermal correction to Enthalpy 0.177935 Eh
Thermal correction to Gibbs Free Energy 0.116096 Eh
Sum of electronic and zero-point Energies -2370.471854 Eh
Sum of electronic and thermal Energies -2370.456559 Eh
Sum of electronic and thermal Enthalpies -2370.455615 Eh
Sum of electronic and thermal Free Energies -2370.517454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2864 -0.5549 -2.1711 3.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3380 -108.0254 -106.3009 5.1069 3.2392 3.6398

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