GENERAL INFO

Title: 000035258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 3 N 4 S 1
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: -2307.66061473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8843 1.8482 0.0902 3.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3214 -132.0995 -122.9615 3.0188 -0.2685 -0.2188

JOB |

Energies

Energy Value Units
SCF Done: -2307.66059273 Eh
Zero-point correction 0.189497 Eh
Thermal correction to Energy 0.206344 Eh
Thermal correction to Enthalpy 0.207288 Eh
Thermal correction to Gibbs Free Energy 0.143124 Eh
Sum of electronic and zero-point Energies -2307.471096 Eh
Sum of electronic and thermal Energies -2307.454249 Eh
Sum of electronic and thermal Enthalpies -2307.453305 Eh
Sum of electronic and thermal Free Energies -2307.517468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9129 1.8051 -0.0245 3.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3861 -130.9877 -122.9539 -2.0579 -0.0171 -0.0652

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