GENERAL INFO

Title: 000011808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -653.020299050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2006 0.2213 0.0004 2.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2540 -93.8486 -89.4335 3.2035 -0.0063 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -653.020289475 Eh
Zero-point correction 0.146447 Eh
Thermal correction to Energy 0.159356 Eh
Thermal correction to Enthalpy 0.160300 Eh
Thermal correction to Gibbs Free Energy 0.106058 Eh
Sum of electronic and zero-point Energies -652.873842 Eh
Sum of electronic and thermal Energies -652.860933 Eh
Sum of electronic and thermal Enthalpies -652.859989 Eh
Sum of electronic and thermal Free Energies -652.914231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2043 -0.1812 -0.0005 2.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2055 -93.9657 -89.4336 -2.9390 0.0073 -0.0026

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