GENERAL INFO

Title: 000220712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6BrNO3S
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: -961.339789756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0942 0.0125 -0.0006 2.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6524 -94.8994 -90.0722 -19.3807 -0.0274 -0.0184

JOB |

Energies

Energy Value Units
SCF Done: -961.339799838 Eh
Zero-point correction 0.120673 Eh
Thermal correction to Energy 0.134218 Eh
Thermal correction to Enthalpy 0.135162 Eh
Thermal correction to Gibbs Free Energy 0.077230 Eh
Sum of electronic and zero-point Energies -961.219126 Eh
Sum of electronic and thermal Energies -961.205582 Eh
Sum of electronic and thermal Enthalpies -961.204638 Eh
Sum of electronic and thermal Free Energies -961.262570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0313 -0.5088 -0.0012 2.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0018 -105.1400 -90.0724 19.3308 -0.0025 -0.0023

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