GENERAL INFO

Title: 000268872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25BrN2O3S
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: -1712.27814835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6635 5.2980 1.1320 5.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7033 -207.9179 -205.3585 0.9365 -8.3449 8.0947

JOB |

Energies

Energy Value Units
SCF Done: -1712.27817713 Eh
Zero-point correction 0.444310 Eh
Thermal correction to Energy 0.473406 Eh
Thermal correction to Enthalpy 0.474350 Eh
Thermal correction to Gibbs Free Energy 0.380498 Eh
Sum of electronic and zero-point Energies -1711.833867 Eh
Sum of electronic and thermal Energies -1711.804771 Eh
Sum of electronic and thermal Enthalpies -1711.803827 Eh
Sum of electronic and thermal Free Energies -1711.897679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7145 4.9963 1.3743 5.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6419 -206.3161 -205.5677 9.5474 -9.4237 3.6318

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