GENERAL INFO

Title: 000156509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Br 1 N 1 O 4 S 2
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: -1511.79738418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5034 1.1209 -0.1015 1.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9202 -123.4936 -122.8034 -6.1614 -1.1061 -5.4929

JOB |

Energies

Energy Value Units
SCF Done: -1511.79745634 Eh
Zero-point correction 0.157751 Eh
Thermal correction to Energy 0.176211 Eh
Thermal correction to Enthalpy 0.177155 Eh
Thermal correction to Gibbs Free Energy 0.109290 Eh
Sum of electronic and zero-point Energies -1511.639705 Eh
Sum of electronic and thermal Energies -1511.621246 Eh
Sum of electronic and thermal Enthalpies -1511.620301 Eh
Sum of electronic and thermal Free Energies -1511.688167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5149 0.9513 -0.5897 1.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4822 -128.2940 -118.2554 -6.1464 2.4141 -2.9211

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