GENERAL INFO

Title: 000131860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 2 N 4 O 1
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: -745.211826857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6848 -7.2756 -1.8168 9.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4950 -120.4074 -125.7526 26.1078 11.6104 -1.9576

JOB |

Energies

Energy Value Units
SCF Done: -745.211856484 Eh
Zero-point correction 0.197925 Eh
Thermal correction to Energy 0.215588 Eh
Thermal correction to Enthalpy 0.216532 Eh
Thermal correction to Gibbs Free Energy 0.147364 Eh
Sum of electronic and zero-point Energies -745.013932 Eh
Sum of electronic and thermal Energies -744.996269 Eh
Sum of electronic and thermal Enthalpies -744.995325 Eh
Sum of electronic and thermal Free Energies -745.064493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2389 7.8171 -0.0548 9.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2623 -114.7577 -124.9276 -30.8845 -5.4086 -4.7764

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