GENERAL INFO

Title: 000222250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClN5
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: -965.320540190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8537 -3.9636 -0.0034 4.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2269 -60.7109 -77.6142 12.9119 0.0037 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -965.320509696 Eh
Zero-point correction 0.126668 Eh
Thermal correction to Energy 0.136985 Eh
Thermal correction to Enthalpy 0.137929 Eh
Thermal correction to Gibbs Free Energy 0.090398 Eh
Sum of electronic and zero-point Energies -965.193841 Eh
Sum of electronic and thermal Energies -965.183525 Eh
Sum of electronic and thermal Enthalpies -965.182580 Eh
Sum of electronic and thermal Free Energies -965.230112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7338 3.4158 0.0050 4.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2200 -55.2273 -77.6137 -4.9646 -0.0067 0.0053

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