GENERAL INFO

Title: 000027448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Br 3 N 1 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: -990.124923374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4107 -2.9541 -0.0303 3.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3122 -126.0007 -138.2094 0.0823 0.0024 0.0756

JOB |

Energies

Energy Value Units
SCF Done: -990.124922122 Eh
Zero-point correction 0.141038 Eh
Thermal correction to Energy 0.157719 Eh
Thermal correction to Enthalpy 0.158664 Eh
Thermal correction to Gibbs Free Energy 0.090712 Eh
Sum of electronic and zero-point Energies -989.983884 Eh
Sum of electronic and thermal Energies -989.967203 Eh
Sum of electronic and thermal Enthalpies -989.966258 Eh
Sum of electronic and thermal Free Energies -990.034210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4881 2.9160 0.0288 3.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5049 -126.8444 -138.2096 1.8889 0.0171 0.0652

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