GENERAL INFO

Title: 000087173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -596.414471914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4825 3.8459 -0.0033 5.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8588 -87.5913 -84.2517 -9.2037 0.0103 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -596.414445785 Eh
Zero-point correction 0.105345 Eh
Thermal correction to Energy 0.116935 Eh
Thermal correction to Enthalpy 0.117879 Eh
Thermal correction to Gibbs Free Energy 0.066229 Eh
Sum of electronic and zero-point Energies -596.309101 Eh
Sum of electronic and thermal Energies -596.297511 Eh
Sum of electronic and thermal Enthalpies -596.296566 Eh
Sum of electronic and thermal Free Energies -596.348216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7629 1.2933 0.0033 5.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7308 -100.7541 -84.2506 0.1849 0.0025 0.0159

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