GENERAL INFO

Title: 000277668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Br2N5O2
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: -950.405141224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3026 -2.3102 -1.1307 3.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1148 -152.5299 -149.4837 -6.9405 -2.3948 -2.1577

JOB |

Energies

Energy Value Units
SCF Done: -950.405096472 Eh
Zero-point correction 0.204264 Eh
Thermal correction to Energy 0.223315 Eh
Thermal correction to Enthalpy 0.224260 Eh
Thermal correction to Gibbs Free Energy 0.152292 Eh
Sum of electronic and zero-point Energies -950.200833 Eh
Sum of electronic and thermal Energies -950.181781 Eh
Sum of electronic and thermal Enthalpies -950.180837 Eh
Sum of electronic and thermal Free Energies -950.252805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4767 -2.4045 0.0038 3.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7932 -155.3672 -148.4185 -9.6685 -0.0031 0.0371

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