GENERAL INFO

Title: 000150093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Br 1 N 4 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: -1035.17297827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6986 1.9322 5.4393 11.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3000 -153.4811 -139.1954 -12.2543 7.7615 -4.5267

JOB |

Energies

Energy Value Units
SCF Done: -1035.17299677 Eh
Zero-point correction 0.253454 Eh
Thermal correction to Energy 0.274195 Eh
Thermal correction to Enthalpy 0.275140 Eh
Thermal correction to Gibbs Free Energy 0.201775 Eh
Sum of electronic and zero-point Energies -1034.919543 Eh
Sum of electronic and thermal Energies -1034.898801 Eh
Sum of electronic and thermal Enthalpies -1034.897857 Eh
Sum of electronic and thermal Free Energies -1034.971222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0917 1.4511 6.5283 11.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4782 -143.5326 -142.5804 -17.9302 0.9736 11.7522

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