GENERAL INFO

Title: 000255022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN4O3
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: -1443.33911169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2619 -3.4562 -2.3622 10.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4369 -134.3306 -130.7862 -8.4293 -6.8708 -0.7873

JOB |

Energies

Energy Value Units
SCF Done: -1443.33912825 Eh
Zero-point correction 0.229420 Eh
Thermal correction to Energy 0.249765 Eh
Thermal correction to Enthalpy 0.250709 Eh
Thermal correction to Gibbs Free Energy 0.176495 Eh
Sum of electronic and zero-point Energies -1443.109708 Eh
Sum of electronic and thermal Energies -1443.089363 Eh
Sum of electronic and thermal Enthalpies -1443.088419 Eh
Sum of electronic and thermal Free Energies -1443.162633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3346 -3.6830 1.6148 10.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3273 -130.5768 -132.4307 -7.0423 2.4881 1.4360

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