GENERAL INFO

Title: 000290034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Br2O2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1191.07735110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9300 -1.4821 0.3716 3.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6855 -151.0511 -143.7566 -2.3259 2.2534 0.1471

JOB |

Energies

Energy Value Units
SCF Done: -1191.07732133 Eh
Zero-point correction 0.233671 Eh
Thermal correction to Energy 0.253863 Eh
Thermal correction to Enthalpy 0.254807 Eh
Thermal correction to Gibbs Free Energy 0.179306 Eh
Sum of electronic and zero-point Energies -1190.843651 Eh
Sum of electronic and thermal Energies -1190.823459 Eh
Sum of electronic and thermal Enthalpies -1190.822515 Eh
Sum of electronic and thermal Free Energies -1190.898015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3942 -1.9916 -1.1061 3.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7652 -162.8079 -143.9356 2.9736 0.7834 -2.9109

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