GENERAL INFO

Title: 000268088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN4
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: -1180.00378464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3537 -0.3669 2.0037 6.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3156 -112.1723 -108.9514 6.0824 -7.1048 6.8842

JOB |

Energies

Energy Value Units
SCF Done: -1180.00380795 Eh
Zero-point correction 0.217529 Eh
Thermal correction to Energy 0.232275 Eh
Thermal correction to Enthalpy 0.233219 Eh
Thermal correction to Gibbs Free Energy 0.173149 Eh
Sum of electronic and zero-point Energies -1179.786279 Eh
Sum of electronic and thermal Energies -1179.771533 Eh
Sum of electronic and thermal Enthalpies -1179.770589 Eh
Sum of electronic and thermal Free Energies -1179.830659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4360 1.7348 -0.2995 6.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9734 -112.9467 -107.3088 -7.4665 -3.4571 -6.1384

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