GENERAL INFO

Title: 000246421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN3O2S
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: -1596.91390769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8469 -0.6799 -0.6962 1.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0974 -122.5280 -126.6824 13.5892 3.1608 5.2031

JOB |

Energies

Energy Value Units
SCF Done: -1596.91386467 Eh
Zero-point correction 0.197719 Eh
Thermal correction to Energy 0.214875 Eh
Thermal correction to Enthalpy 0.215819 Eh
Thermal correction to Gibbs Free Energy 0.151232 Eh
Sum of electronic and zero-point Energies -1596.716146 Eh
Sum of electronic and thermal Energies -1596.698990 Eh
Sum of electronic and thermal Enthalpies -1596.698045 Eh
Sum of electronic and thermal Free Energies -1596.762633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8161 0.3650 0.9299 1.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4809 -123.7452 -123.7503 -14.3116 -4.9299 5.3006

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