GENERAL INFO

Title: 000006451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 Br 4 O 5 S 1
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: -1634.55720839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2892 -1.6620 6.7735 6.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7391 -202.4533 -227.3350 1.3959 9.7339 21.4824

JOB |

Energies

Energy Value Units
SCF Done: -1634.55722274 Eh
Zero-point correction 0.294935 Eh
Thermal correction to Energy 0.326163 Eh
Thermal correction to Enthalpy 0.327107 Eh
Thermal correction to Gibbs Free Energy 0.228453 Eh
Sum of electronic and zero-point Energies -1634.262288 Eh
Sum of electronic and thermal Energies -1634.231059 Eh
Sum of electronic and thermal Enthalpies -1634.230115 Eh
Sum of electronic and thermal Free Energies -1634.328770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7599 -2.5022 6.4717 6.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.3827 -211.1408 -219.4128 2.1114 10.6061 26.1184

Report data Creative Commons License
This HTML file Creative Commons License