GENERAL INFO

Title: 000275280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16BrNO2S
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: -1196.55051211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2122 2.8496 -1.9141 3.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2078 -129.9642 -132.8705 18.9079 -18.8282 5.3153

JOB |

Energies

Energy Value Units
SCF Done: -1196.55051929 Eh
Zero-point correction 0.275454 Eh
Thermal correction to Energy 0.295313 Eh
Thermal correction to Enthalpy 0.296257 Eh
Thermal correction to Gibbs Free Energy 0.223035 Eh
Sum of electronic and zero-point Energies -1196.275065 Eh
Sum of electronic and thermal Energies -1196.255207 Eh
Sum of electronic and thermal Enthalpies -1196.254262 Eh
Sum of electronic and thermal Free Energies -1196.327484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2826 2.5198 -2.2930 3.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3946 -127.9542 -135.0520 18.3371 -22.9130 4.8764

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