GENERAL INFO

Title: 000179822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 3 N 2 O 1 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: -893.152066382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1962 1.2846 -0.6168 5.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5242 -118.5369 -116.8887 2.0450 7.2355 -3.0385

JOB |

Energies

Energy Value Units
SCF Done: -893.152012336 Eh
Zero-point correction 0.131576 Eh
Thermal correction to Energy 0.148080 Eh
Thermal correction to Enthalpy 0.149024 Eh
Thermal correction to Gibbs Free Energy 0.081336 Eh
Sum of electronic and zero-point Energies -893.020436 Eh
Sum of electronic and thermal Energies -893.003932 Eh
Sum of electronic and thermal Enthalpies -893.002988 Eh
Sum of electronic and thermal Free Energies -893.070677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8977 -2.0063 1.0128 5.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1710 -118.1204 -119.9751 -2.5394 -2.3405 -3.1860

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