GENERAL INFO

Title: 000224847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17BrO3S
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: -1141.52182322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2590 2.0730 -2.1954 3.2715

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9905 -134.9698 -128.8854 6.3481 -2.0395 5.4747

JOB |

Energies

Energy Value Units
SCF Done: -1141.52167359 Eh
Zero-point correction 0.273732 Eh
Thermal correction to Energy 0.291288 Eh
Thermal correction to Enthalpy 0.292233 Eh
Thermal correction to Gibbs Free Energy 0.226058 Eh
Sum of electronic and zero-point Energies -1141.247942 Eh
Sum of electronic and thermal Energies -1141.230385 Eh
Sum of electronic and thermal Enthalpies -1141.229441 Eh
Sum of electronic and thermal Free Energies -1141.295616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1807 -2.3368 -1.9609 3.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0269 -136.2970 -127.9715 8.8198 1.6825 -5.1705

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