GENERAL INFO

Title: 000231832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15BrN2O4S
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: -1248.73284664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3371 -3.4882 2.1838 7.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7162 -128.1164 -130.5633 -14.0577 3.5806 0.0215

JOB |

Energies

Energy Value Units
SCF Done: -1248.73276042 Eh
Zero-point correction 0.253703 Eh
Thermal correction to Energy 0.274500 Eh
Thermal correction to Enthalpy 0.275445 Eh
Thermal correction to Gibbs Free Energy 0.198798 Eh
Sum of electronic and zero-point Energies -1248.479057 Eh
Sum of electronic and thermal Energies -1248.458260 Eh
Sum of electronic and thermal Enthalpies -1248.457316 Eh
Sum of electronic and thermal Free Energies -1248.533962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7774 1.5884 4.6033 7.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4593 -130.7455 -131.7469 -8.6340 -17.8939 -0.1045

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