GENERAL INFO

Title: 000221190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4BrNO5S
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: -1072.21740436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6509 -3.8052 1.8097 4.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7474 -96.0117 -100.9216 -9.9394 -10.3512 3.1730

JOB |

Energies

Energy Value Units
SCF Done: -1072.21741512 Eh
Zero-point correction 0.098962 Eh
Thermal correction to Energy 0.113178 Eh
Thermal correction to Enthalpy 0.114122 Eh
Thermal correction to Gibbs Free Energy 0.055240 Eh
Sum of electronic and zero-point Energies -1072.118453 Eh
Sum of electronic and thermal Energies -1072.104237 Eh
Sum of electronic and thermal Enthalpies -1072.103293 Eh
Sum of electronic and thermal Free Energies -1072.162175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3082 -4.0254 1.3708 4.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1573 -102.7795 -99.6654 -7.7443 -12.6176 1.3999

Report data Creative Commons License
This HTML file Creative Commons License