GENERAL INFO

Title: 000265879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrO3S
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: -1175.97039389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4766 -3.5427 4.0490 5.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7655 -139.4451 -123.8383 -29.4646 -2.9357 4.2327

JOB |

Energies

Energy Value Units
SCF Done: -1175.97038732 Eh
Zero-point correction 0.211856 Eh
Thermal correction to Energy 0.229952 Eh
Thermal correction to Enthalpy 0.230896 Eh
Thermal correction to Gibbs Free Energy 0.161398 Eh
Sum of electronic and zero-point Energies -1175.758531 Eh
Sum of electronic and thermal Energies -1175.740435 Eh
Sum of electronic and thermal Enthalpies -1175.739491 Eh
Sum of electronic and thermal Free Energies -1175.808989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0021 5.4265 -1.2731 5.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1198 -133.5103 -123.2825 27.7650 17.2605 -4.2765

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