GENERAL INFO

Title: 000227516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN6O2
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: -1400.34583907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4460 -4.4656 0.4027 7.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4188 -128.3030 -128.5059 3.3334 -0.3753 0.1731

JOB |

Energies

Energy Value Units
SCF Done: -1400.34586946 Eh
Zero-point correction 0.207439 Eh
Thermal correction to Energy 0.224984 Eh
Thermal correction to Enthalpy 0.225928 Eh
Thermal correction to Gibbs Free Energy 0.159983 Eh
Sum of electronic and zero-point Energies -1400.138430 Eh
Sum of electronic and thermal Energies -1400.120886 Eh
Sum of electronic and thermal Enthalpies -1400.119941 Eh
Sum of electronic and thermal Free Energies -1400.185887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2791 -4.7146 -0.0009 7.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4748 -126.5848 -128.4723 3.6516 0.0474 0.0318

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