GENERAL INFO

Title: 000293303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15ClN4O
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: -1105.31935496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4620 -2.3720 -5.5585 6.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8409 -100.4656 -93.1450 12.8449 -6.9261 -8.6005

JOB |

Energies

Energy Value Units
SCF Done: -1105.31930703 Eh
Zero-point correction 0.242463 Eh
Thermal correction to Energy 0.258830 Eh
Thermal correction to Enthalpy 0.259774 Eh
Thermal correction to Gibbs Free Energy 0.195772 Eh
Sum of electronic and zero-point Energies -1105.076844 Eh
Sum of electronic and thermal Energies -1105.060477 Eh
Sum of electronic and thermal Enthalpies -1105.059533 Eh
Sum of electronic and thermal Free Energies -1105.123535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8736 5.6070 -1.9265 6.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7237 -101.1861 -94.3554 2.2774 16.3512 -7.5978

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