GENERAL INFO

Title: 000267342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrN3O2
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: -715.417194787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9891 -0.9577 0.2703 4.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5523 -109.0510 -104.1227 0.5627 -1.6641 -0.1590

JOB |

Energies

Energy Value Units
SCF Done: -715.417175709 Eh
Zero-point correction 0.211270 Eh
Thermal correction to Energy 0.226843 Eh
Thermal correction to Enthalpy 0.227787 Eh
Thermal correction to Gibbs Free Energy 0.164416 Eh
Sum of electronic and zero-point Energies -715.205906 Eh
Sum of electronic and thermal Energies -715.190332 Eh
Sum of electronic and thermal Enthalpies -715.189388 Eh
Sum of electronic and thermal Free Energies -715.252760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0701 0.4432 -0.3724 4.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8310 -108.9261 -104.0941 -1.5067 1.9122 0.1581

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