GENERAL INFO

Title: 000243139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN5
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: -1158.02183092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2881 0.7356 0.0301 3.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8366 -83.0092 -111.6442 1.7980 0.0703 1.0088

JOB |

Energies

Energy Value Units
SCF Done: -1158.02183020 Eh
Zero-point correction 0.199906 Eh
Thermal correction to Energy 0.214895 Eh
Thermal correction to Enthalpy 0.215839 Eh
Thermal correction to Gibbs Free Energy 0.156134 Eh
Sum of electronic and zero-point Energies -1157.821924 Eh
Sum of electronic and thermal Energies -1157.806936 Eh
Sum of electronic and thermal Enthalpies -1157.805991 Eh
Sum of electronic and thermal Free Energies -1157.865696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2935 0.7113 -0.0020 3.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2566 -82.9394 -111.6795 1.3793 0.0244 0.0343

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