GENERAL INFO

Title: 000270853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14BrN5O5
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: -1127.58462057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4642 1.1051 1.7319 2.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9737 -128.2352 -146.3528 -20.2162 4.7684 -0.3862

JOB |

Energies

Energy Value Units
SCF Done: -1127.58457199 Eh
Zero-point correction 0.272275 Eh
Thermal correction to Energy 0.293742 Eh
Thermal correction to Enthalpy 0.294686 Eh
Thermal correction to Gibbs Free Energy 0.220427 Eh
Sum of electronic and zero-point Energies -1127.312297 Eh
Sum of electronic and thermal Energies -1127.290830 Eh
Sum of electronic and thermal Enthalpies -1127.289886 Eh
Sum of electronic and thermal Free Energies -1127.364145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6412 -1.1064 -1.6740 2.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0605 -133.6478 -145.4859 20.2002 -6.0176 -1.6335

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