GENERAL INFO

Title: 000130862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75450
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: -1267.56846973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1886 -1.8180 1.9791 3.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9414 -144.4364 -102.2050 4.4694 -6.9860 1.3942

JOB |

Energies

Energy Value Units
SCF Done: -1267.56845443 Eh
Zero-point correction 0.219060 Eh
Thermal correction to Energy 0.239687 Eh
Thermal correction to Enthalpy 0.240631 Eh
Thermal correction to Gibbs Free Energy 0.164900 Eh
Sum of electronic and zero-point Energies -1267.349395 Eh
Sum of electronic and thermal Energies -1267.328768 Eh
Sum of electronic and thermal Enthalpies -1267.327824 Eh
Sum of electronic and thermal Free Energies -1267.403555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1875 0.0232 -2.6876 3.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1490 -125.5377 -121.4497 2.2137 -11.6036 -20.4998

Report data Creative Commons License
This HTML file Creative Commons License