GENERAL INFO

Title: 000035243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 3 N 4 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: -2097.79793857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3337 -2.4294 0.2619 4.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6462 -110.7040 -133.5758 26.0233 -2.3265 -1.1255

JOB |

Energies

Energy Value Units
SCF Done: -2097.79796306 Eh
Zero-point correction 0.189494 Eh
Thermal correction to Energy 0.207472 Eh
Thermal correction to Enthalpy 0.208417 Eh
Thermal correction to Gibbs Free Energy 0.140891 Eh
Sum of electronic and zero-point Energies -2097.608469 Eh
Sum of electronic and thermal Energies -2097.590491 Eh
Sum of electronic and thermal Enthalpies -2097.589546 Eh
Sum of electronic and thermal Free Energies -2097.657073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5181 2.1691 -0.0478 4.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1882 -105.2936 -133.6016 -22.6429 0.1658 0.1421

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