GENERAL INFO

Title: 000116727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 2 N 4 O 3
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: -1904.05345074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9783 -2.9011 -2.5683 7.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9743 -140.9794 -145.2835 8.4682 -1.7458 -0.1699

JOB |

Energies

Energy Value Units
SCF Done: -1904.05345144 Eh
Zero-point correction 0.243952 Eh
Thermal correction to Energy 0.266069 Eh
Thermal correction to Enthalpy 0.267014 Eh
Thermal correction to Gibbs Free Energy 0.188141 Eh
Sum of electronic and zero-point Energies -1903.809500 Eh
Sum of electronic and thermal Energies -1903.787382 Eh
Sum of electronic and thermal Enthalpies -1903.786438 Eh
Sum of electronic and thermal Free Energies -1903.865310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1073 -2.8330 -2.3293 7.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7663 -142.2776 -144.9312 8.4036 -0.5952 -0.7699

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