GENERAL INFO

Title: 000262322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15BrO3S
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: -1368.65637866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3708 1.5444 -3.1694 5.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1475 -147.2779 -166.4095 3.3959 -11.1138 10.1246

JOB |

Energies

Energy Value Units
SCF Done: -1368.65636542 Eh
Zero-point correction 0.283735 Eh
Thermal correction to Energy 0.306836 Eh
Thermal correction to Enthalpy 0.307780 Eh
Thermal correction to Gibbs Free Energy 0.225023 Eh
Sum of electronic and zero-point Energies -1368.372631 Eh
Sum of electronic and thermal Energies -1368.349530 Eh
Sum of electronic and thermal Enthalpies -1368.348586 Eh
Sum of electronic and thermal Free Energies -1368.431343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3191 -0.0838 -3.5869 5.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0310 -142.8399 -169.7404 -2.4624 -16.1538 -0.5749

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