GENERAL INFO

Title: 000252986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClN4O
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: -1408.52329701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4463 1.5554 -0.1464 5.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5885 -134.8608 -145.4877 15.9970 -2.6443 3.3948

JOB |

Energies

Energy Value Units
SCF Done: -1408.52329622 Eh
Zero-point correction 0.265204 Eh
Thermal correction to Energy 0.284509 Eh
Thermal correction to Enthalpy 0.285454 Eh
Thermal correction to Gibbs Free Energy 0.214510 Eh
Sum of electronic and zero-point Energies -1408.258093 Eh
Sum of electronic and thermal Energies -1408.238787 Eh
Sum of electronic and thermal Enthalpies -1408.237843 Eh
Sum of electronic and thermal Free Energies -1408.308786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4596 -1.5069 0.1598 5.6660

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4684 -133.9203 -145.5155 -14.9471 2.6767 3.3424

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