GENERAL INFO

Title: 000252967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClN5
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: -1156.74961204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2058 2.1428 -0.0007 3.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4548 -115.7298 -99.4550 -10.2740 0.0132 0.0315

JOB |

Energies

Energy Value Units
SCF Done: -1156.74963444 Eh
Zero-point correction 0.177487 Eh
Thermal correction to Energy 0.190098 Eh
Thermal correction to Enthalpy 0.191043 Eh
Thermal correction to Gibbs Free Energy 0.137697 Eh
Sum of electronic and zero-point Energies -1156.572148 Eh
Sum of electronic and thermal Energies -1156.559536 Eh
Sum of electronic and thermal Enthalpies -1156.558592 Eh
Sum of electronic and thermal Free Energies -1156.611938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3394 -1.9962 0.0023 3.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8866 -114.7210 -99.4554 13.7615 -0.0244 0.0416

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