GENERAL INFO

Title: 000266353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrN4O4
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: -959.079154967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7232 3.2179 -1.2672 5.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3041 -130.7330 -126.5876 16.4346 -5.8475 -1.4208

JOB |

Energies

Energy Value Units
SCF Done: -959.079129114 Eh
Zero-point correction 0.246124 Eh
Thermal correction to Energy 0.263973 Eh
Thermal correction to Enthalpy 0.264917 Eh
Thermal correction to Gibbs Free Energy 0.199335 Eh
Sum of electronic and zero-point Energies -958.833005 Eh
Sum of electronic and thermal Energies -958.815157 Eh
Sum of electronic and thermal Enthalpies -958.814212 Eh
Sum of electronic and thermal Free Energies -958.879795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1214 -1.6190 -2.3266 5.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8090 -125.1508 -126.8985 17.1300 11.3012 1.3297

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