GENERAL INFO

Title: 000229277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN5
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: -1274.54769948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7842 -9.1515 2.3882 10.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2033 -120.4471 -117.8997 -20.7006 4.2652 -2.4656

JOB |

Energies

Energy Value Units
SCF Done: -1274.54769103 Eh
Zero-point correction 0.259933 Eh
Thermal correction to Energy 0.278113 Eh
Thermal correction to Enthalpy 0.279057 Eh
Thermal correction to Gibbs Free Energy 0.213194 Eh
Sum of electronic and zero-point Energies -1274.287758 Eh
Sum of electronic and thermal Energies -1274.269578 Eh
Sum of electronic and thermal Enthalpies -1274.268634 Eh
Sum of electronic and thermal Free Energies -1274.334497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0410 -9.2066 1.6348 10.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8524 -112.7925 -120.8641 18.5888 -5.5171 3.9254

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