GENERAL INFO

Title: 000178498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 1 N 2 O 3 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: -1212.98902138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1704 -1.4817 0.5326 1.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6251 -133.2225 -131.3670 1.5969 2.9314 -0.0807

JOB |

Energies

Energy Value Units
SCF Done: -1212.98903910 Eh
Zero-point correction 0.275242 Eh
Thermal correction to Energy 0.297726 Eh
Thermal correction to Enthalpy 0.298670 Eh
Thermal correction to Gibbs Free Energy 0.220551 Eh
Sum of electronic and zero-point Energies -1212.713797 Eh
Sum of electronic and thermal Energies -1212.691313 Eh
Sum of electronic and thermal Enthalpies -1212.690369 Eh
Sum of electronic and thermal Free Energies -1212.768488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1612 -1.4172 0.6870 1.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5000 -134.3192 -130.7275 1.5367 1.9738 -0.4785

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