GENERAL INFO

Title: 000232033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrClNO2S
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: -1538.17698825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1576 5.4104 0.1415 5.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5769 -142.2318 -124.4958 7.8230 6.7263 6.0966

JOB |

Energies

Energy Value Units
SCF Done: -1538.17696876 Eh
Zero-point correction 0.180567 Eh
Thermal correction to Energy 0.198099 Eh
Thermal correction to Enthalpy 0.199043 Eh
Thermal correction to Gibbs Free Energy 0.130337 Eh
Sum of electronic and zero-point Energies -1537.996401 Eh
Sum of electronic and thermal Energies -1537.978870 Eh
Sum of electronic and thermal Enthalpies -1537.977926 Eh
Sum of electronic and thermal Free Energies -1538.046632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7555 -5.0961 -0.5161 5.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8674 -138.4939 -122.1922 -14.8021 -5.5091 7.9377

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