GENERAL INFO

Title: 000130856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 N 1 O 4 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: -1115.09228572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4050 -0.0403 0.4573 7.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3832 -109.2346 -107.1111 3.5794 0.6407 -8.0162

JOB |

Energies

Energy Value Units
SCF Done: -1115.09224956 Eh
Zero-point correction 0.182110 Eh
Thermal correction to Energy 0.199281 Eh
Thermal correction to Enthalpy 0.200226 Eh
Thermal correction to Gibbs Free Energy 0.134967 Eh
Sum of electronic and zero-point Energies -1114.910139 Eh
Sum of electronic and thermal Energies -1114.892968 Eh
Sum of electronic and thermal Enthalpies -1114.892024 Eh
Sum of electronic and thermal Free Energies -1114.957282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3732 -0.7442 0.3608 7.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2745 -103.4230 -112.3737 2.8267 -2.3344 6.7966

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