GENERAL INFO

Title: 000281446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13BrO3S
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: -1215.22320395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4317 8.4389 -0.0662 8.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4975 -150.2119 -135.2967 -18.2309 0.1517 0.1337

JOB |

Energies

Energy Value Units
SCF Done: -1215.22324801 Eh
Zero-point correction 0.238030 Eh
Thermal correction to Energy 0.256418 Eh
Thermal correction to Enthalpy 0.257362 Eh
Thermal correction to Gibbs Free Energy 0.188601 Eh
Sum of electronic and zero-point Energies -1214.985218 Eh
Sum of electronic and thermal Energies -1214.966830 Eh
Sum of electronic and thermal Enthalpies -1214.965886 Eh
Sum of electronic and thermal Free Energies -1215.034647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2907 -8.5545 -0.0232 8.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4857 -146.6770 -135.2959 30.9116 0.0589 -0.0171

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