GENERAL INFO

Title: 000262384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14Br2O3S
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: -1381.42812022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2920 3.9008 -3.3022 5.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6372 -173.8313 -177.6179 4.8257 -12.7901 -2.5154

JOB |

Energies

Energy Value Units
SCF Done: -1381.42809683 Eh
Zero-point correction 0.273043 Eh
Thermal correction to Energy 0.296078 Eh
Thermal correction to Enthalpy 0.297023 Eh
Thermal correction to Gibbs Free Energy 0.216871 Eh
Sum of electronic and zero-point Energies -1381.155053 Eh
Sum of electronic and thermal Energies -1381.132018 Eh
Sum of electronic and thermal Enthalpies -1381.131074 Eh
Sum of electronic and thermal Free Energies -1381.211225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2270 -5.1020 -0.3562 5.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0540 -168.0263 -179.1506 9.6716 6.1052 -2.6805

Report data Creative Commons License
This HTML file Creative Commons License