GENERAL INFO

Title: 000270938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN5
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: -1273.37865217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4668 -0.0898 0.3262 0.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7733 -102.9662 -120.8854 -12.5024 -4.3938 11.2188

JOB |

Energies

Energy Value Units
SCF Done: -1273.37865851 Eh
Zero-point correction 0.239108 Eh
Thermal correction to Energy 0.256335 Eh
Thermal correction to Enthalpy 0.257279 Eh
Thermal correction to Gibbs Free Energy 0.192326 Eh
Sum of electronic and zero-point Energies -1273.139551 Eh
Sum of electronic and thermal Energies -1273.122324 Eh
Sum of electronic and thermal Enthalpies -1273.121379 Eh
Sum of electronic and thermal Free Energies -1273.186333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4744 -0.0310 -0.3260 0.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4274 -97.4429 -126.1440 12.7137 -0.7850 2.3517

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