GENERAL INFO

Title: 000264758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl2N5O2
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: -1843.68131747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2494 -3.2617 0.3701 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2624 -147.2905 -138.9148 3.9124 -0.8745 0.2210

JOB |

Energies

Energy Value Units
SCF Done: -1843.68132315 Eh
Zero-point correction 0.209529 Eh
Thermal correction to Energy 0.228171 Eh
Thermal correction to Enthalpy 0.229115 Eh
Thermal correction to Gibbs Free Energy 0.157919 Eh
Sum of electronic and zero-point Energies -1843.471794 Eh
Sum of electronic and thermal Energies -1843.453152 Eh
Sum of electronic and thermal Enthalpies -1843.452208 Eh
Sum of electronic and thermal Free Energies -1843.523404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5261 -3.2295 0.3625 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3898 -148.8203 -138.9683 7.2639 -1.3711 0.5367

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