GENERAL INFO

Title: 000241927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN4O
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: -1139.81356966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0769 -0.6296 3.8066 8.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3579 -83.6242 -101.8597 -16.9318 3.5480 -2.9170

JOB |

Energies

Energy Value Units
SCF Done: -1139.81360835 Eh
Zero-point correction 0.181960 Eh
Thermal correction to Energy 0.196218 Eh
Thermal correction to Enthalpy 0.197162 Eh
Thermal correction to Gibbs Free Energy 0.139585 Eh
Sum of electronic and zero-point Energies -1139.631649 Eh
Sum of electronic and thermal Energies -1139.617391 Eh
Sum of electronic and thermal Enthalpies -1139.616447 Eh
Sum of electronic and thermal Free Energies -1139.674024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9648 -0.5105 4.0523 8.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9341 -81.1006 -101.4022 -12.3270 -6.2263 3.6534

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