GENERAL INFO

Title: 000228292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154217
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: -1235.28856562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7718 0.3985 0.0655 0.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8372 -125.2783 -110.9285 -3.8699 0.5151 -0.2628

JOB |

Energies

Energy Value Units
SCF Done: -1235.28855800 Eh
Zero-point correction 0.233818 Eh
Thermal correction to Energy 0.249464 Eh
Thermal correction to Enthalpy 0.250408 Eh
Thermal correction to Gibbs Free Energy 0.188820 Eh
Sum of electronic and zero-point Energies -1235.054740 Eh
Sum of electronic and thermal Energies -1235.039094 Eh
Sum of electronic and thermal Enthalpies -1235.038150 Eh
Sum of electronic and thermal Free Energies -1235.099738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7824 -0.3758 0.0724 0.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6913 -125.1221 -110.9390 -4.1091 -0.4043 0.5110

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