GENERAL INFO

Title: 000271219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrN2O4S
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: -1321.24173409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5176 4.2393 1.7107 6.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5127 -150.2554 -131.1704 -3.6317 -0.1017 -8.4240

JOB |

Energies

Energy Value Units
SCF Done: -1321.24170418 Eh
Zero-point correction 0.199044 Eh
Thermal correction to Energy 0.218109 Eh
Thermal correction to Enthalpy 0.219053 Eh
Thermal correction to Gibbs Free Energy 0.146437 Eh
Sum of electronic and zero-point Energies -1321.042660 Eh
Sum of electronic and thermal Energies -1321.023596 Eh
Sum of electronic and thermal Enthalpies -1321.022651 Eh
Sum of electronic and thermal Free Energies -1321.095267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5485 -4.5415 0.0299 6.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4793 -152.4766 -127.9567 0.8781 -0.0680 -0.0220

Report data Creative Commons License
This HTML file Creative Commons License