GENERAL INFO

Title: 000252315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2Cl3NS2
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: -2306.61746175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7766 -1.6938 -0.2605 2.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3639 -81.2056 -79.9834 -5.5230 1.2527 -0.3130

JOB |

Energies

Energy Value Units
SCF Done: -2306.61746109 Eh
Zero-point correction 0.017925 Eh
Thermal correction to Energy 0.028120 Eh
Thermal correction to Enthalpy 0.029064 Eh
Thermal correction to Gibbs Free Energy -0.020415 Eh
Sum of electronic and zero-point Energies -2306.599536 Eh
Sum of electronic and thermal Energies -2306.589341 Eh
Sum of electronic and thermal Enthalpies -2306.588397 Eh
Sum of electronic and thermal Free Energies -2306.637876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5813 -1.8788 -0.2549 2.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4069 -82.9742 -80.0253 -7.2229 1.2350 -0.1020

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