GENERAL INFO

Title: 000227527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClN5
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: -1235.29670045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3120 4.2821 -0.3723 4.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3061 -122.9851 -119.0905 6.9752 0.3494 -2.8580

JOB |

Energies

Energy Value Units
SCF Done: -1235.29668074 Eh
Zero-point correction 0.232982 Eh
Thermal correction to Energy 0.248811 Eh
Thermal correction to Enthalpy 0.249755 Eh
Thermal correction to Gibbs Free Energy 0.188498 Eh
Sum of electronic and zero-point Energies -1235.063698 Eh
Sum of electronic and thermal Energies -1235.047870 Eh
Sum of electronic and thermal Enthalpies -1235.046926 Eh
Sum of electronic and thermal Free Energies -1235.108182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5046 -4.2756 0.1879 4.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7547 -119.7191 -119.9361 7.3531 -0.8931 3.5110

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