GENERAL INFO

Title: 000224592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15BrN2O2S
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: -1098.41113206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9213 -0.7616 -7.4410 7.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9917 -117.4454 -131.0594 5.5119 -3.4418 7.0816

JOB |

Energies

Energy Value Units
SCF Done: -1098.41111779 Eh
Zero-point correction 0.246381 Eh
Thermal correction to Energy 0.264060 Eh
Thermal correction to Enthalpy 0.265004 Eh
Thermal correction to Gibbs Free Energy 0.197376 Eh
Sum of electronic and zero-point Energies -1098.164737 Eh
Sum of electronic and thermal Energies -1098.147058 Eh
Sum of electronic and thermal Enthalpies -1098.146114 Eh
Sum of electronic and thermal Free Energies -1098.213742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7891 4.1977 6.2309 7.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0104 -123.9290 -115.3625 -9.6336 -5.0541 -8.3039

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