GENERAL INFO

Title: 000090376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 2 N 1 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: -1014.65703665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1521 2.4514 0.7088 5.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3229 -119.1041 -116.5839 3.7800 4.9514 -0.7231

JOB |

Energies

Energy Value Units
SCF Done: -1014.65697737 Eh
Zero-point correction 0.162373 Eh
Thermal correction to Energy 0.178669 Eh
Thermal correction to Enthalpy 0.179613 Eh
Thermal correction to Gibbs Free Energy 0.116300 Eh
Sum of electronic and zero-point Energies -1014.494605 Eh
Sum of electronic and thermal Energies -1014.478309 Eh
Sum of electronic and thermal Enthalpies -1014.477364 Eh
Sum of electronic and thermal Free Energies -1014.540678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0558 1.9061 -1.9639 5.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0646 -118.6734 -118.6939 0.0465 4.0383 2.0548

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