GENERAL INFO

Title: 000295477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN6O2
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: -1402.86053505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4529 -2.9060 -2.1544 6.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9133 -117.6451 -125.2483 8.9728 -15.0516 6.2254

JOB |

Energies

Energy Value Units
SCF Done: -1402.86048024 Eh
Zero-point correction 0.251857 Eh
Thermal correction to Energy 0.271831 Eh
Thermal correction to Enthalpy 0.272775 Eh
Thermal correction to Gibbs Free Energy 0.200005 Eh
Sum of electronic and zero-point Energies -1402.608623 Eh
Sum of electronic and thermal Energies -1402.588650 Eh
Sum of electronic and thermal Enthalpies -1402.587705 Eh
Sum of electronic and thermal Free Energies -1402.660475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8370 1.4401 -2.5833 6.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9323 -124.6086 -117.0756 13.6782 7.4910 -7.2740

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