GENERAL INFO

Title: 000292771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10BrN3O3
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: -713.168532279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7742 2.1450 -0.0635 10.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5315 -98.5722 -94.4953 1.3214 1.7924 0.1323

JOB |

Energies

Energy Value Units
SCF Done: -713.168538891 Eh
Zero-point correction 0.184187 Eh
Thermal correction to Energy 0.197904 Eh
Thermal correction to Enthalpy 0.198849 Eh
Thermal correction to Gibbs Free Energy 0.141092 Eh
Sum of electronic and zero-point Energies -712.984352 Eh
Sum of electronic and thermal Energies -712.970635 Eh
Sum of electronic and thermal Enthalpies -712.969690 Eh
Sum of electronic and thermal Free Energies -713.027447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5501 3.0511 0.2783 10.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0573 -101.8811 -94.5456 -7.2283 2.1644 -0.4186

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