GENERAL INFO

Title: 000248935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN3O
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: -1009.63175720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5593 3.2020 2.2395 5.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0470 -85.1613 -84.6102 10.4935 -10.7592 0.3334

JOB |

Energies

Energy Value Units
SCF Done: -1009.63171792 Eh
Zero-point correction 0.174451 Eh
Thermal correction to Energy 0.188031 Eh
Thermal correction to Enthalpy 0.188975 Eh
Thermal correction to Gibbs Free Energy 0.134631 Eh
Sum of electronic and zero-point Energies -1009.457267 Eh
Sum of electronic and thermal Energies -1009.443687 Eh
Sum of electronic and thermal Enthalpies -1009.442743 Eh
Sum of electronic and thermal Free Energies -1009.497087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9744 2.0876 2.7893 5.2853

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9556 -89.0043 -85.9755 7.4491 -8.1745 2.6463

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