GENERAL INFO

Title: 000134181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 2 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: -706.586371971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8548 -0.5988 -0.3567 2.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5719 -96.2351 -107.8406 28.0223 4.1866 3.5323

JOB |

Energies

Energy Value Units
SCF Done: -706.586391565 Eh
Zero-point correction 0.131877 Eh
Thermal correction to Energy 0.147072 Eh
Thermal correction to Enthalpy 0.148017 Eh
Thermal correction to Gibbs Free Energy 0.085505 Eh
Sum of electronic and zero-point Energies -706.454515 Eh
Sum of electronic and thermal Energies -706.439319 Eh
Sum of electronic and thermal Enthalpies -706.438375 Eh
Sum of electronic and thermal Free Energies -706.500887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8444 -0.1537 0.7224 2.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5258 -107.9863 -96.1587 -7.6657 -27.6265 3.0209

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