GENERAL INFO

Title: 000254688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrN5O4
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: -975.106038864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9928 -2.3900 -1.8139 4.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5909 -134.0794 -124.6867 17.4061 5.5162 2.1491

JOB |

Energies

Energy Value Units
SCF Done: -975.106096238 Eh
Zero-point correction 0.234196 Eh
Thermal correction to Energy 0.251901 Eh
Thermal correction to Enthalpy 0.252845 Eh
Thermal correction to Gibbs Free Energy 0.187365 Eh
Sum of electronic and zero-point Energies -974.871900 Eh
Sum of electronic and thermal Energies -974.854195 Eh
Sum of electronic and thermal Enthalpies -974.853251 Eh
Sum of electronic and thermal Free Energies -974.918731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4044 0.2310 2.3415 4.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4022 -117.9057 -124.0596 -18.4957 9.7819 -3.1566

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