GENERAL INFO

Title: 000231429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN6
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: -1212.12114832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2644 -0.3036 -0.0785 2.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7628 -94.1234 -115.5880 -6.6601 0.6380 -2.3198

JOB |

Energies

Energy Value Units
SCF Done: -1212.12114602 Eh
Zero-point correction 0.195626 Eh
Thermal correction to Energy 0.210351 Eh
Thermal correction to Enthalpy 0.211295 Eh
Thermal correction to Gibbs Free Energy 0.152744 Eh
Sum of electronic and zero-point Energies -1211.925520 Eh
Sum of electronic and thermal Energies -1211.910795 Eh
Sum of electronic and thermal Enthalpies -1211.909851 Eh
Sum of electronic and thermal Free Energies -1211.968402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2575 0.3472 0.0918 2.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3834 -93.7663 -115.7293 6.3883 -0.3170 -1.5376

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