GENERAL INFO

Title: 000283042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4Cl3N3OS
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: -2209.72819550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3615 5.1557 -0.0170 5.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9962 -109.8745 -102.6286 -6.6777 0.0280 0.0293

JOB |

Energies

Energy Value Units
SCF Done: -2209.72818300 Eh
Zero-point correction 0.092512 Eh
Thermal correction to Energy 0.105828 Eh
Thermal correction to Enthalpy 0.106773 Eh
Thermal correction to Gibbs Free Energy 0.048327 Eh
Sum of electronic and zero-point Energies -2209.635671 Eh
Sum of electronic and thermal Energies -2209.622355 Eh
Sum of electronic and thermal Enthalpies -2209.621410 Eh
Sum of electronic and thermal Free Energies -2209.679856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5235 -5.0782 0.0014 5.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7017 -112.9452 -102.6284 -8.2815 -0.0084 0.0035

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