GENERAL INFO

Title: 000106547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Br 1 N 5 O 4
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: -1280.55315971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0773 -1.4744 -2.2525 15.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1459 -160.9006 -181.9329 -12.9319 8.1478 -11.8707

JOB |

Energies

Energy Value Units
SCF Done: -1280.55314109 Eh
Zero-point correction 0.296345 Eh
Thermal correction to Energy 0.321682 Eh
Thermal correction to Enthalpy 0.322626 Eh
Thermal correction to Gibbs Free Energy 0.237141 Eh
Sum of electronic and zero-point Energies -1280.256796 Eh
Sum of electronic and thermal Energies -1280.231459 Eh
Sum of electronic and thermal Enthalpies -1280.230515 Eh
Sum of electronic and thermal Free Energies -1280.316000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0395 -2.0419 -2.0644 15.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1813 -175.1507 -169.7873 -14.5899 8.5373 -16.3188

Report data Creative Commons License
This HTML file Creative Commons License