GENERAL INFO

Title: 000135922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Br 1 N 2 O 4 S 1
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: -1362.91020000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2681 -0.3148 3.9764 7.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0275 -139.6748 -152.4675 10.5729 0.5088 -0.5479

JOB |

Energies

Energy Value Units
SCF Done: -1362.91011918 Eh
Zero-point correction 0.271739 Eh
Thermal correction to Energy 0.294336 Eh
Thermal correction to Enthalpy 0.295281 Eh
Thermal correction to Gibbs Free Energy 0.215218 Eh
Sum of electronic and zero-point Energies -1362.638380 Eh
Sum of electronic and thermal Energies -1362.615783 Eh
Sum of electronic and thermal Enthalpies -1362.614839 Eh
Sum of electronic and thermal Free Energies -1362.694901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3057 1.3131 -3.7033 7.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0731 -143.5133 -153.0032 -12.0342 2.9756 -3.3451

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