GENERAL INFO

Title: 000294807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17Br2NO3S
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: -1247.57234784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1776 2.0648 -1.2039 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0402 -148.1593 -148.3017 7.6575 -10.5792 5.2148

JOB |

Energies

Energy Value Units
SCF Done: -1247.57243734 Eh
Zero-point correction 0.281809 Eh
Thermal correction to Energy 0.305587 Eh
Thermal correction to Enthalpy 0.306531 Eh
Thermal correction to Gibbs Free Energy 0.226411 Eh
Sum of electronic and zero-point Energies -1247.290628 Eh
Sum of electronic and thermal Energies -1247.266851 Eh
Sum of electronic and thermal Enthalpies -1247.265906 Eh
Sum of electronic and thermal Free Energies -1247.346026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6622 -3.0705 0.5626 4.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9307 -148.8335 -142.7090 15.4276 0.6585 -0.0389

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