GENERAL INFO

Title: 000111901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Br 1 N 3 O 2
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: -559.581710645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8530 -3.0732 -0.0160 4.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4358 -75.2946 -79.2070 6.6471 -0.0436 0.2750

JOB |

Energies

Energy Value Units
SCF Done: -559.581679358 Eh
Zero-point correction 0.122096 Eh
Thermal correction to Energy 0.133264 Eh
Thermal correction to Enthalpy 0.134208 Eh
Thermal correction to Gibbs Free Energy 0.083900 Eh
Sum of electronic and zero-point Energies -559.459584 Eh
Sum of electronic and thermal Energies -559.448415 Eh
Sum of electronic and thermal Enthalpies -559.447471 Eh
Sum of electronic and thermal Free Energies -559.497779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6492 3.8552 -0.0035 4.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7226 -78.8253 -79.2117 -11.0751 0.0122 0.0059

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