GENERAL INFO

Title: 000262064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14BrClO3S
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: -1675.80239942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5866 -3.0232 1.7712 3.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0108 -145.1420 -157.6071 9.9451 3.2582 6.9508

JOB |

Energies

Energy Value Units
SCF Done: -1675.80238312 Eh
Zero-point correction 0.250916 Eh
Thermal correction to Energy 0.273020 Eh
Thermal correction to Enthalpy 0.273964 Eh
Thermal correction to Gibbs Free Energy 0.194273 Eh
Sum of electronic and zero-point Energies -1675.551467 Eh
Sum of electronic and thermal Energies -1675.529363 Eh
Sum of electronic and thermal Enthalpies -1675.528419 Eh
Sum of electronic and thermal Free Energies -1675.608110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8418 2.5207 -2.2479 3.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3916 -141.2625 -160.6941 -12.5115 2.9733 3.0235

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