GENERAL INFO

Title: 000254694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrN5O3
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: -899.962249229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9999 -2.9042 -1.2252 5.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2432 -122.3924 -126.9651 17.3677 4.4950 1.2862

JOB |

Energies

Energy Value Units
SCF Done: -899.962256631 Eh
Zero-point correction 0.230438 Eh
Thermal correction to Energy 0.247278 Eh
Thermal correction to Enthalpy 0.248223 Eh
Thermal correction to Gibbs Free Energy 0.184612 Eh
Sum of electronic and zero-point Energies -899.731819 Eh
Sum of electronic and thermal Energies -899.714978 Eh
Sum of electronic and thermal Enthalpies -899.714034 Eh
Sum of electronic and thermal Free Energies -899.777645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6606 -0.0752 2.0513 5.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1409 -112.8623 -122.9432 -14.3040 10.3262 -7.5121

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