GENERAL INFO

Title: 000183565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 N 1 O 2 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: -964.808323968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2146 0.7982 0.2507 2.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5478 -101.1195 -99.0690 10.5884 -2.2526 1.5165

JOB |

Energies

Energy Value Units
SCF Done: -964.808370733 Eh
Zero-point correction 0.175399 Eh
Thermal correction to Energy 0.190168 Eh
Thermal correction to Enthalpy 0.191112 Eh
Thermal correction to Gibbs Free Energy 0.130979 Eh
Sum of electronic and zero-point Energies -964.632972 Eh
Sum of electronic and thermal Energies -964.618202 Eh
Sum of electronic and thermal Enthalpies -964.617258 Eh
Sum of electronic and thermal Free Energies -964.677392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3373 -0.0368 0.3785 2.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5225 -92.3783 -98.6767 14.8208 -0.6107 1.0463

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