GENERAL INFO

Title: 000090017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 N 4 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: -731.529974329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7640 2.5954 -0.2688 2.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6153 -104.9759 -101.2490 -6.9473 1.1486 -0.5895

JOB |

Energies

Energy Value Units
SCF Done: -731.529974000 Eh
Zero-point correction 0.202877 Eh
Thermal correction to Energy 0.218451 Eh
Thermal correction to Enthalpy 0.219395 Eh
Thermal correction to Gibbs Free Energy 0.158162 Eh
Sum of electronic and zero-point Energies -731.327097 Eh
Sum of electronic and thermal Energies -731.311523 Eh
Sum of electronic and thermal Enthalpies -731.310579 Eh
Sum of electronic and thermal Free Energies -731.371812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4425 -2.6786 0.1346 2.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0466 -102.9462 -101.2866 2.6670 -0.0697 -1.2035

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