GENERAL INFO

Title: 000215853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO3S
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: -1138.05362078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9404 0.6942 -1.2369 4.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1536 -113.7540 -124.8270 11.8346 -8.3135 3.0173

JOB |

Energies

Energy Value Units
SCF Done: -1138.05352302 Eh
Zero-point correction 0.206439 Eh
Thermal correction to Energy 0.224208 Eh
Thermal correction to Enthalpy 0.225152 Eh
Thermal correction to Gibbs Free Energy 0.156671 Eh
Sum of electronic and zero-point Energies -1137.847084 Eh
Sum of electronic and thermal Energies -1137.829315 Eh
Sum of electronic and thermal Enthalpies -1137.828371 Eh
Sum of electronic and thermal Free Energies -1137.896853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7892 1.2709 1.2505 4.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4768 -111.8330 -124.2099 -13.2803 -8.1227 -3.2733

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