GENERAL INFO

Title: 000285736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6ClN3
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: -817.903413940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5776 -2.5509 -0.2970 6.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1427 -50.4495 -63.0892 -1.9214 -1.3228 1.0220

JOB |

Energies

Energy Value Units
SCF Done: -817.903435931 Eh
Zero-point correction 0.110720 Eh
Thermal correction to Energy 0.119066 Eh
Thermal correction to Enthalpy 0.120010 Eh
Thermal correction to Gibbs Free Energy 0.077797 Eh
Sum of electronic and zero-point Energies -817.792715 Eh
Sum of electronic and thermal Energies -817.784370 Eh
Sum of electronic and thermal Enthalpies -817.783426 Eh
Sum of electronic and thermal Free Energies -817.825639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0220 -3.5279 0.1981 6.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2207 -52.3165 -62.9839 2.3765 -1.5374 -0.9868

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