GENERAL INFO

Title: 000183249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -768.700603461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8102 3.3530 -1.5457 4.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0128 -103.2506 -104.6268 3.4001 -0.5239 0.9031

JOB |

Energies

Energy Value Units
SCF Done: -768.700603697 Eh
Zero-point correction 0.127463 Eh
Thermal correction to Energy 0.142728 Eh
Thermal correction to Enthalpy 0.143672 Eh
Thermal correction to Gibbs Free Energy 0.082506 Eh
Sum of electronic and zero-point Energies -768.573141 Eh
Sum of electronic and thermal Energies -768.557875 Eh
Sum of electronic and thermal Enthalpies -768.556931 Eh
Sum of electronic and thermal Free Energies -768.618098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8269 3.4775 -1.2026 4.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0179 -108.2202 -104.3560 0.9715 0.2404 1.6985

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