GENERAL INFO

Title: 000130860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1267.57380501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2774 -1.4169 -0.0706 3.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9914 -138.3755 -111.0377 8.7813 -5.8207 -14.1002

JOB |

Energies

Energy Value Units
SCF Done: -1267.57377812 Eh
Zero-point correction 0.219249 Eh
Thermal correction to Energy 0.239686 Eh
Thermal correction to Enthalpy 0.240631 Eh
Thermal correction to Gibbs Free Energy 0.166560 Eh
Sum of electronic and zero-point Energies -1267.354529 Eh
Sum of electronic and thermal Energies -1267.334092 Eh
Sum of electronic and thermal Enthalpies -1267.333147 Eh
Sum of electronic and thermal Free Energies -1267.407218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3131 0.5255 -1.2263 3.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7878 -113.5430 -134.3766 2.5068 8.7254 17.4460

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