GENERAL INFO

Title: 000215661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11BrO4S
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: -1251.28258047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1844 0.0427 2.4789 3.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6718 -112.9613 -135.5537 3.1000 -3.9386 -2.7747

JOB |

Energies

Energy Value Units
SCF Done: -1251.28258555 Eh
Zero-point correction 0.215392 Eh
Thermal correction to Energy 0.235464 Eh
Thermal correction to Enthalpy 0.236408 Eh
Thermal correction to Gibbs Free Energy 0.162593 Eh
Sum of electronic and zero-point Energies -1251.067194 Eh
Sum of electronic and thermal Energies -1251.047122 Eh
Sum of electronic and thermal Enthalpies -1251.046178 Eh
Sum of electronic and thermal Free Energies -1251.119992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0916 -0.3037 -2.5399 3.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7694 -112.1786 -134.8006 -2.6972 -5.9988 1.8367

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