GENERAL INFO

Title: 000254689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17BrN4O9
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: -1527.53908434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0599 1.4101 2.5889 9.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4850 -178.1329 -192.8003 -23.5981 3.5044 -1.8370

JOB |

Energies

Energy Value Units
SCF Done: -1527.53908859 Eh
Zero-point correction 0.335407 Eh
Thermal correction to Energy 0.364374 Eh
Thermal correction to Enthalpy 0.365318 Eh
Thermal correction to Gibbs Free Energy 0.271892 Eh
Sum of electronic and zero-point Energies -1527.203682 Eh
Sum of electronic and thermal Energies -1527.174715 Eh
Sum of electronic and thermal Enthalpies -1527.173771 Eh
Sum of electronic and thermal Free Energies -1527.267197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7787 -4.4181 3.2786 9.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3583 -169.7437 -191.7090 -0.3563 2.7618 -3.3802

Report data Creative Commons License
This HTML file Creative Commons License