GENERAL INFO

Title: 000026352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 3 N 4 O 2
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: -2172.94152386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9569 2.6659 -0.1631 2.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1075 -123.2341 -136.4574 -11.3446 0.4795 -1.2518

JOB |

Energies

Energy Value Units
SCF Done: -2172.94151466 Eh
Zero-point correction 0.193414 Eh
Thermal correction to Energy 0.212743 Eh
Thermal correction to Enthalpy 0.213687 Eh
Thermal correction to Gibbs Free Energy 0.143709 Eh
Sum of electronic and zero-point Energies -2172.748101 Eh
Sum of electronic and thermal Energies -2172.728772 Eh
Sum of electronic and thermal Enthalpies -2172.727828 Eh
Sum of electronic and thermal Free Energies -2172.797806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8408 -2.7102 0.0005 2.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0020 -124.5350 -136.5622 14.2876 -0.1116 -0.1106

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