GENERAL INFO

Title: 000265752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16BrN5O4
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: -1091.65797468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9184 -2.1915 -0.6469 2.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2024 -155.4663 -147.1721 5.3432 0.3928 -7.2437

JOB |

Energies

Energy Value Units
SCF Done: -1091.65795960 Eh
Zero-point correction 0.294780 Eh
Thermal correction to Energy 0.316106 Eh
Thermal correction to Enthalpy 0.317051 Eh
Thermal correction to Gibbs Free Energy 0.243446 Eh
Sum of electronic and zero-point Energies -1091.363180 Eh
Sum of electronic and thermal Energies -1091.341853 Eh
Sum of electronic and thermal Enthalpies -1091.340909 Eh
Sum of electronic and thermal Free Energies -1091.414513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0907 1.0721 -1.9307 2.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1053 -144.0814 -157.6860 8.0912 -4.3603 5.4972

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