GENERAL INFO

Title: 000256219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN4
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: -987.387777745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0784 -2.1425 -0.0749 2.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3077 -66.7370 -86.7858 -0.3593 -0.2215 0.1565

JOB |

Energies

Energy Value Units
SCF Done: -987.387797846 Eh
Zero-point correction 0.145055 Eh
Thermal correction to Energy 0.155953 Eh
Thermal correction to Enthalpy 0.156898 Eh
Thermal correction to Gibbs Free Energy 0.108406 Eh
Sum of electronic and zero-point Energies -987.242742 Eh
Sum of electronic and thermal Energies -987.231845 Eh
Sum of electronic and thermal Enthalpies -987.230900 Eh
Sum of electronic and thermal Free Energies -987.279392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0373 2.1831 0.0155 2.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6944 -66.9276 -86.7924 0.9276 0.0291 0.0242

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