GENERAL INFO

Title: 000268684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN2OS
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: -1504.49457883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4369 0.6043 -0.0002 2.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4106 -129.9189 -104.0076 -2.7845 -0.0061 0.0240

JOB |

Energies

Energy Value Units
SCF Done: -1504.49456637 Eh
Zero-point correction 0.183511 Eh
Thermal correction to Energy 0.197493 Eh
Thermal correction to Enthalpy 0.198437 Eh
Thermal correction to Gibbs Free Energy 0.140820 Eh
Sum of electronic and zero-point Energies -1504.311055 Eh
Sum of electronic and thermal Energies -1504.297074 Eh
Sum of electronic and thermal Enthalpies -1504.296129 Eh
Sum of electronic and thermal Free Energies -1504.353747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4586 0.5093 0.0001 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2107 -129.5151 -104.0077 3.3423 -0.0040 -0.0288

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