GENERAL INFO

Title: 000256803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Br2N3O3
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: -842.575112547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0744 3.5975 0.9018 7.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4346 -142.3099 -129.0487 -4.7056 1.6850 1.0442

JOB |

Energies

Energy Value Units
SCF Done: -842.575083418 Eh
Zero-point correction 0.236175 Eh
Thermal correction to Energy 0.255626 Eh
Thermal correction to Enthalpy 0.256570 Eh
Thermal correction to Gibbs Free Energy 0.182125 Eh
Sum of electronic and zero-point Energies -842.338909 Eh
Sum of electronic and thermal Energies -842.319458 Eh
Sum of electronic and thermal Enthalpies -842.318513 Eh
Sum of electronic and thermal Free Energies -842.392959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8000 4.0215 -0.9169 7.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9687 -144.1362 -128.9632 -5.3749 0.7059 0.3998

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