GENERAL INFO

Title: 000229305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2O3
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: -734.088888734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9678 1.4334 3.6032 4.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5532 -100.7147 -104.0639 19.0433 -0.1009 -7.5314

JOB |

Energies

Energy Value Units
SCF Done: -734.088854678 Eh
Zero-point correction 0.176619 Eh
Thermal correction to Energy 0.192429 Eh
Thermal correction to Enthalpy 0.193373 Eh
Thermal correction to Gibbs Free Energy 0.128598 Eh
Sum of electronic and zero-point Energies -733.912236 Eh
Sum of electronic and thermal Energies -733.896426 Eh
Sum of electronic and thermal Enthalpies -733.895482 Eh
Sum of electronic and thermal Free Energies -733.960256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2903 -0.2878 -3.6853 4.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8321 -90.6637 -109.2512 -13.7797 -12.3025 -4.9743

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