GENERAL INFO

Title: 000207604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Br 1 N 2 O 4 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: -1437.81635319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0105 -2.7629 2.0491 5.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6101 -161.6764 -156.2284 10.2321 -19.3785 16.3569

JOB |

Energies

Energy Value Units
SCF Done: -1437.81634221 Eh
Zero-point correction 0.259757 Eh
Thermal correction to Energy 0.282686 Eh
Thermal correction to Enthalpy 0.283631 Eh
Thermal correction to Gibbs Free Energy 0.203203 Eh
Sum of electronic and zero-point Energies -1437.556585 Eh
Sum of electronic and thermal Energies -1437.533656 Eh
Sum of electronic and thermal Enthalpies -1437.532712 Eh
Sum of electronic and thermal Free Energies -1437.613140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9777 1.9727 -2.8663 5.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9125 -150.2764 -167.7361 -1.5691 20.7004 14.0587

Report data Creative Commons License
This HTML file Creative Commons License