GENERAL INFO

Title: 000035572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Br 2 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: -573.580656350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2116 -1.4550 -0.0013 1.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8671 -93.1108 -93.1141 -18.9926 -0.0036 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -573.580665842 Eh
Zero-point correction 0.133551 Eh
Thermal correction to Energy 0.147508 Eh
Thermal correction to Enthalpy 0.148452 Eh
Thermal correction to Gibbs Free Energy 0.089302 Eh
Sum of electronic and zero-point Energies -573.447115 Eh
Sum of electronic and thermal Energies -573.433158 Eh
Sum of electronic and thermal Enthalpies -573.432213 Eh
Sum of electronic and thermal Free Energies -573.491364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6224 -1.3320 -0.0014 1.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0491 -74.8163 -93.1132 -11.1394 -0.0049 0.0055

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