GENERAL INFO

Title: 000246382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11BrO3S
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: -833.479762876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0817 2.5408 -0.6773 3.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9164 -79.5364 -83.4955 -17.1382 3.3986 -0.4692

JOB |

Energies

Energy Value Units
SCF Done: -833.479780157 Eh
Zero-point correction 0.159563 Eh
Thermal correction to Energy 0.173459 Eh
Thermal correction to Enthalpy 0.174403 Eh
Thermal correction to Gibbs Free Energy 0.114379 Eh
Sum of electronic and zero-point Energies -833.320217 Eh
Sum of electronic and thermal Energies -833.306321 Eh
Sum of electronic and thermal Enthalpies -833.305377 Eh
Sum of electronic and thermal Free Energies -833.365401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8551 2.7687 0.3732 3.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8101 -76.9221 -83.4551 19.9683 1.4906 0.5939

Report data Creative Commons License
This HTML file Creative Commons License