GENERAL INFO

Title: 000274211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN3O2
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: -1200.06423070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2245 9.0406 -0.4923 9.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4839 -105.0933 -111.6110 14.0906 2.3314 0.5811

JOB |

Energies

Energy Value Units
SCF Done: -1200.06423719 Eh
Zero-point correction 0.216327 Eh
Thermal correction to Energy 0.233784 Eh
Thermal correction to Enthalpy 0.234728 Eh
Thermal correction to Gibbs Free Energy 0.168820 Eh
Sum of electronic and zero-point Energies -1199.847910 Eh
Sum of electronic and thermal Energies -1199.830453 Eh
Sum of electronic and thermal Enthalpies -1199.829509 Eh
Sum of electronic and thermal Free Energies -1199.895418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2680 9.0530 -0.0168 9.0570

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4001 -101.0713 -111.7719 -14.4885 0.1680 0.0224

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