GENERAL INFO

Title: 000248676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4O3
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: -1366.12699240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0103 -0.7473 -0.0001 7.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5212 -110.0375 -123.8885 -2.8358 0.0096 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -1366.12695979 Eh
Zero-point correction 0.200577 Eh
Thermal correction to Energy 0.217665 Eh
Thermal correction to Enthalpy 0.218609 Eh
Thermal correction to Gibbs Free Energy 0.152270 Eh
Sum of electronic and zero-point Energies -1365.926383 Eh
Sum of electronic and thermal Energies -1365.909295 Eh
Sum of electronic and thermal Enthalpies -1365.908351 Eh
Sum of electronic and thermal Free Energies -1365.974690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9636 -1.0993 0.0004 7.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9356 -110.0938 -123.8880 -0.4965 0.0037 0.0009

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