GENERAL INFO

Title: 000101332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Br 1 N 1 O 5 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: -1302.96424725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2917 0.9411 -1.9990 7.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2040 -124.1082 -139.1914 -0.3194 -2.2725 7.1021

JOB |

Energies

Energy Value Units
SCF Done: -1302.96425647 Eh
Zero-point correction 0.178620 Eh
Thermal correction to Energy 0.197581 Eh
Thermal correction to Enthalpy 0.198525 Eh
Thermal correction to Gibbs Free Energy 0.125922 Eh
Sum of electronic and zero-point Energies -1302.785637 Eh
Sum of electronic and thermal Energies -1302.766676 Eh
Sum of electronic and thermal Enthalpies -1302.765731 Eh
Sum of electronic and thermal Free Energies -1302.838335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4317 -0.1275 -1.6778 7.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1788 -121.8509 -142.0000 -1.3637 -0.4206 -3.4081

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