GENERAL INFO

Title: 000262067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Br2O3S
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: -1229.20130944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6169 -2.9642 1.8043 3.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5675 -146.6272 -160.3526 9.3538 2.9067 7.4367

JOB |

Energies

Energy Value Units
SCF Done: -1229.20130000 Eh
Zero-point correction 0.250341 Eh
Thermal correction to Energy 0.272717 Eh
Thermal correction to Enthalpy 0.273662 Eh
Thermal correction to Gibbs Free Energy 0.192308 Eh
Sum of electronic and zero-point Energies -1228.950959 Eh
Sum of electronic and thermal Energies -1228.928583 Eh
Sum of electronic and thermal Enthalpies -1228.927638 Eh
Sum of electronic and thermal Free Energies -1229.008992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0459 2.0765 -2.4816 3.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2872 -138.9586 -164.3348 -10.2425 2.5928 1.1128

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