GENERAL INFO

Title: 000063927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1532.25085415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4127 -1.4831 0.7944 6.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9993 -161.1547 -167.2326 -16.0754 -12.8010 -1.3619

JOB |

Energies

Energy Value Units
SCF Done: -1532.25094568 Eh
Zero-point correction 0.291251 Eh
Thermal correction to Energy 0.315263 Eh
Thermal correction to Enthalpy 0.316208 Eh
Thermal correction to Gibbs Free Energy 0.232232 Eh
Sum of electronic and zero-point Energies -1531.959695 Eh
Sum of electronic and thermal Energies -1531.935682 Eh
Sum of electronic and thermal Enthalpies -1531.934738 Eh
Sum of electronic and thermal Free Energies -1532.018714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2724 -2.0920 -0.4909 6.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4338 -163.8590 -168.2606 13.6867 -14.0554 3.0942

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