GENERAL INFO

Title: 000268856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17BrN4O4
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: -1037.54250148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4762 -3.4621 2.9101 4.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2556 -142.5051 -144.0478 -14.7962 6.0622 2.4025

JOB |

Energies

Energy Value Units
SCF Done: -1037.54246535 Eh
Zero-point correction 0.300412 Eh
Thermal correction to Energy 0.321813 Eh
Thermal correction to Enthalpy 0.322757 Eh
Thermal correction to Gibbs Free Energy 0.248626 Eh
Sum of electronic and zero-point Energies -1037.242053 Eh
Sum of electronic and thermal Energies -1037.220652 Eh
Sum of electronic and thermal Enthalpies -1037.219708 Eh
Sum of electronic and thermal Free Energies -1037.293840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0289 -4.0810 -1.7224 4.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0406 -143.0289 -141.7778 23.5930 1.4309 -2.4068

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