GENERAL INFO

Title: 000220752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133185
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: -1156.79726579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0466 2.4481 0.1872 5.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1979 -97.7476 -109.1975 10.1691 0.7918 0.8729

JOB |

Energies

Energy Value Units
SCF Done: -1156.79726264 Eh
Zero-point correction 0.178775 Eh
Thermal correction to Energy 0.192006 Eh
Thermal correction to Enthalpy 0.192950 Eh
Thermal correction to Gibbs Free Energy 0.138000 Eh
Sum of electronic and zero-point Energies -1156.618487 Eh
Sum of electronic and thermal Energies -1156.605257 Eh
Sum of electronic and thermal Enthalpies -1156.604313 Eh
Sum of electronic and thermal Free Energies -1156.659262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1061 2.3295 -0.0116 5.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6769 -98.0508 -109.2620 -11.1666 0.0814 0.0339

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