GENERAL INFO

Title: 000296886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15BrO3S
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: -1216.33855195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6404 -1.0365 3.1210 3.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6329 -133.5028 -138.4631 1.4327 3.0820 5.6249

JOB |

Energies

Energy Value Units
SCF Done: -1216.33851682 Eh
Zero-point correction 0.262035 Eh
Thermal correction to Energy 0.280914 Eh
Thermal correction to Enthalpy 0.281858 Eh
Thermal correction to Gibbs Free Energy 0.211576 Eh
Sum of electronic and zero-point Energies -1216.076482 Eh
Sum of electronic and thermal Energies -1216.057603 Eh
Sum of electronic and thermal Enthalpies -1216.056659 Eh
Sum of electronic and thermal Free Energies -1216.126940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9705 -1.8590 -2.6128 3.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3087 -137.2889 -134.2267 2.7608 7.3322 -5.9876

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