GENERAL INFO

Title: 000226981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2N3O2S
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: -2133.37527835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6832 -4.1711 4.4414 6.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9364 -125.2230 -144.9327 43.4148 -4.0701 9.1630

JOB |

Energies

Energy Value Units
SCF Done: -2133.37532937 Eh
Zero-point correction 0.218161 Eh
Thermal correction to Energy 0.239045 Eh
Thermal correction to Enthalpy 0.239989 Eh
Thermal correction to Gibbs Free Energy 0.164491 Eh
Sum of electronic and zero-point Energies -2133.157168 Eh
Sum of electronic and thermal Energies -2133.136284 Eh
Sum of electronic and thermal Enthalpies -2133.135340 Eh
Sum of electronic and thermal Free Energies -2133.210838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4607 3.7973 -4.8381 6.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0265 -117.9942 -146.4058 -41.9469 10.8272 7.0503

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