GENERAL INFO

Title: 000044534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 N 2 O 4
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: -653.281642870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 3.2301 -0.0002 3.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9619 -86.1985 -81.0757 0.0030 -0.0176 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -653.281642872 Eh
Zero-point correction 0.090795 Eh
Thermal correction to Energy 0.101964 Eh
Thermal correction to Enthalpy 0.102908 Eh
Thermal correction to Gibbs Free Energy 0.051458 Eh
Sum of electronic and zero-point Energies -653.190848 Eh
Sum of electronic and thermal Energies -653.179679 Eh
Sum of electronic and thermal Enthalpies -653.178734 Eh
Sum of electronic and thermal Free Energies -653.230185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2301 0.0000 -0.0002 3.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6819 -103.9619 -81.0757 -0.0002 0.0007 0.0176

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