GENERAL INFO

Title: 000224945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15BrN4O3S
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: -1359.03944691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6593 -5.0686 -4.7088 6.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2733 -155.4409 -124.1620 21.2347 29.0862 0.0320

JOB |

Energies

Energy Value Units
SCF Done: -1359.03948088 Eh
Zero-point correction 0.269545 Eh
Thermal correction to Energy 0.292890 Eh
Thermal correction to Enthalpy 0.293834 Eh
Thermal correction to Gibbs Free Energy 0.213318 Eh
Sum of electronic and zero-point Energies -1358.769936 Eh
Sum of electronic and thermal Energies -1358.746591 Eh
Sum of electronic and thermal Enthalpies -1358.745647 Eh
Sum of electronic and thermal Free Energies -1358.826163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7694 5.6858 3.9218 6.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1934 -136.0149 -148.7844 35.4113 21.8656 -4.8719

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