GENERAL INFO

Title: 000268556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Br2O2S
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: -843.768687051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9973 -1.3758 0.0683 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1918 -91.2680 -97.4681 -5.1908 0.4635 -0.4826

JOB |

Energies

Energy Value Units
SCF Done: -843.768708662 Eh
Zero-point correction 0.091983 Eh
Thermal correction to Energy 0.104428 Eh
Thermal correction to Enthalpy 0.105372 Eh
Thermal correction to Gibbs Free Energy 0.049556 Eh
Sum of electronic and zero-point Energies -843.676726 Eh
Sum of electronic and thermal Energies -843.664281 Eh
Sum of electronic and thermal Enthalpies -843.663336 Eh
Sum of electronic and thermal Free Energies -843.719152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3909 -0.9785 0.0032 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8313 -87.0776 -97.5074 3.9628 0.0013 0.0051

Report data Creative Commons License
This HTML file Creative Commons License