GENERAL INFO

Title: 000190636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 2 N 5 O 1
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: -1882.77863717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9248 -0.2875 -0.5577 2.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6880 -166.3734 -147.0889 0.4242 -4.6699 -0.4589

JOB |

Energies

Energy Value Units
SCF Done: -1882.77873966 Eh
Zero-point correction 0.222510 Eh
Thermal correction to Energy 0.241676 Eh
Thermal correction to Enthalpy 0.242621 Eh
Thermal correction to Gibbs Free Energy 0.172595 Eh
Sum of electronic and zero-point Energies -1882.556230 Eh
Sum of electronic and thermal Energies -1882.537063 Eh
Sum of electronic and thermal Enthalpies -1882.536119 Eh
Sum of electronic and thermal Free Energies -1882.606145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8757 -0.6898 -0.4464 2.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2044 -165.8331 -146.8668 4.1284 -4.7139 1.2217

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