GENERAL INFO

Title: 000207272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Br2NO3S
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: -1013.32141128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6672 -2.3738 -1.4433 2.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7108 -118.5153 -116.7535 -6.2932 8.5598 -9.5308

JOB |

Energies

Energy Value Units
SCF Done: -1013.32137833 Eh
Zero-point correction 0.138368 Eh
Thermal correction to Energy 0.154784 Eh
Thermal correction to Enthalpy 0.155728 Eh
Thermal correction to Gibbs Free Energy 0.091209 Eh
Sum of electronic and zero-point Energies -1013.183010 Eh
Sum of electronic and thermal Energies -1013.166594 Eh
Sum of electronic and thermal Enthalpies -1013.165650 Eh
Sum of electronic and thermal Free Energies -1013.230169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7629 1.5850 2.2519 2.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7877 -118.3930 -116.3013 9.3302 -6.7184 -10.7752

Report data Creative Commons License
This HTML file Creative Commons License