GENERAL INFO

Title: 000245713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br2NO3S
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: -1203.67370908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9216 0.4792 -1.5409 3.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7578 -138.4407 -136.2357 -0.5247 4.5208 -3.3044

JOB |

Energies

Energy Value Units
SCF Done: -1203.67371570 Eh
Zero-point correction 0.168828 Eh
Thermal correction to Energy 0.187533 Eh
Thermal correction to Enthalpy 0.188477 Eh
Thermal correction to Gibbs Free Energy 0.115708 Eh
Sum of electronic and zero-point Energies -1203.504888 Eh
Sum of electronic and thermal Energies -1203.486183 Eh
Sum of electronic and thermal Enthalpies -1203.485239 Eh
Sum of electronic and thermal Free Energies -1203.558008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8792 -1.1450 1.2397 3.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3918 -134.4614 -139.1536 2.2770 -0.7665 -3.2082

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