GENERAL INFO

Title: 000104243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Br 2 N 5 O 3
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: -1221.87018226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7572 -1.4996 0.4983 11.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6953 -173.6319 -184.8626 -21.8627 5.0038 -1.8338

JOB |

Energies

Energy Value Units
SCF Done: -1221.87017076 Eh
Zero-point correction 0.348912 Eh
Thermal correction to Energy 0.377669 Eh
Thermal correction to Enthalpy 0.378613 Eh
Thermal correction to Gibbs Free Energy 0.283963 Eh
Sum of electronic and zero-point Energies -1221.521258 Eh
Sum of electronic and thermal Energies -1221.492502 Eh
Sum of electronic and thermal Enthalpies -1221.491557 Eh
Sum of electronic and thermal Free Energies -1221.586207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6803 -1.9325 -0.7444 11.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5567 -175.6051 -181.6142 -17.9199 -10.3761 5.8431

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