GENERAL INFO

Title: 000250733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14ClN3O2
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: -1125.23469107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6223 -1.3125 -0.1286 6.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7466 -96.1715 -97.0641 15.7486 1.6936 -1.8894

JOB |

Energies

Energy Value Units
SCF Done: -1125.23470795 Eh
Zero-point correction 0.230493 Eh
Thermal correction to Energy 0.246752 Eh
Thermal correction to Enthalpy 0.247697 Eh
Thermal correction to Gibbs Free Energy 0.185948 Eh
Sum of electronic and zero-point Energies -1125.004215 Eh
Sum of electronic and thermal Energies -1124.987955 Eh
Sum of electronic and thermal Enthalpies -1124.987011 Eh
Sum of electronic and thermal Free Energies -1125.048760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3668 2.2450 0.1167 6.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3126 -92.6993 -96.9715 -13.9997 -1.2060 -1.8020

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