GENERAL INFO

Title: 000248925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10BrN3O4
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: -902.659113586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5885 -2.9599 4.5700 5.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5664 -113.6354 -120.8037 12.8126 -8.9359 -4.7213

JOB |

Energies

Energy Value Units
SCF Done: -902.659101516 Eh
Zero-point correction 0.206409 Eh
Thermal correction to Energy 0.223640 Eh
Thermal correction to Enthalpy 0.224584 Eh
Thermal correction to Gibbs Free Energy 0.159942 Eh
Sum of electronic and zero-point Energies -902.452692 Eh
Sum of electronic and thermal Energies -902.435462 Eh
Sum of electronic and thermal Enthalpies -902.434518 Eh
Sum of electronic and thermal Free Energies -902.499160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8913 4.8509 -2.3801 5.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8792 -112.5450 -120.7767 -14.6350 1.5296 -3.8545

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