GENERAL INFO

Title: 000032669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -2022.86276682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4428 -1.8573 -0.5078 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4687 -113.4366 -118.2803 -1.5540 -0.4112 -0.6574

JOB |

Energies

Energy Value Units
SCF Done: -2022.86280042 Eh
Zero-point correction 0.201076 Eh
Thermal correction to Energy 0.217911 Eh
Thermal correction to Enthalpy 0.218855 Eh
Thermal correction to Gibbs Free Energy 0.154067 Eh
Sum of electronic and zero-point Energies -2022.661725 Eh
Sum of electronic and thermal Energies -2022.644889 Eh
Sum of electronic and thermal Enthalpies -2022.643945 Eh
Sum of electronic and thermal Free Energies -2022.708734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6728 1.4255 -0.1979 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5604 -112.8556 -118.1226 2.7313 -0.7392 0.8563

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