GENERAL INFO

Title: 000244330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN6O
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: -1249.17315416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6897 -3.7435 -1.0323 5.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5673 -102.7102 -114.4839 -9.5355 -2.4845 3.2965

JOB |

Energies

Energy Value Units
SCF Done: -1249.17316257 Eh
Zero-point correction 0.192623 Eh
Thermal correction to Energy 0.207959 Eh
Thermal correction to Enthalpy 0.208903 Eh
Thermal correction to Gibbs Free Energy 0.149304 Eh
Sum of electronic and zero-point Energies -1248.980540 Eh
Sum of electronic and thermal Energies -1248.965204 Eh
Sum of electronic and thermal Enthalpies -1248.964260 Eh
Sum of electronic and thermal Free Energies -1249.023858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5757 3.9888 0.0130 5.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3409 -101.3281 -115.3418 -11.3278 -0.0082 -0.0643

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