GENERAL INFO

Title: 000040712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Br 1 N 3 O 3 S 1
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: -1379.87242499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7494 0.9529 -0.2407 2.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4350 -163.5216 -153.0569 17.9497 -5.3308 2.0381

JOB |

Energies

Energy Value Units
SCF Done: -1379.87238444 Eh
Zero-point correction 0.266683 Eh
Thermal correction to Energy 0.289086 Eh
Thermal correction to Enthalpy 0.290030 Eh
Thermal correction to Gibbs Free Energy 0.211067 Eh
Sum of electronic and zero-point Energies -1379.605702 Eh
Sum of electronic and thermal Energies -1379.583299 Eh
Sum of electronic and thermal Enthalpies -1379.582355 Eh
Sum of electronic and thermal Free Energies -1379.661317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7642 -0.2675 -0.9190 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4382 -153.7182 -162.2935 3.5603 18.2478 -3.1885

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