GENERAL INFO

Title: 000257462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17BrN2O6S
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: -1590.41499672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5171 -1.7324 -2.9281 4.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9338 -173.1275 -159.9414 -29.1711 -1.0403 8.4125

JOB |

Energies

Energy Value Units
SCF Done: -1590.41504914 Eh
Zero-point correction 0.309561 Eh
Thermal correction to Energy 0.337664 Eh
Thermal correction to Enthalpy 0.338609 Eh
Thermal correction to Gibbs Free Energy 0.245053 Eh
Sum of electronic and zero-point Energies -1590.105488 Eh
Sum of electronic and thermal Energies -1590.077385 Eh
Sum of electronic and thermal Enthalpies -1590.076441 Eh
Sum of electronic and thermal Free Energies -1590.169996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5444 -3.1839 1.1148 4.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2141 -161.3631 -172.3496 24.5977 19.4145 -10.4578

Report data Creative Commons License
This HTML file Creative Commons License