GENERAL INFO

Title: 000124836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Cl 3 N 3 O 4
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: -2195.48273130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0457 -2.0708 -1.4635 5.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6683 -139.3908 -138.2570 14.9788 -6.4762 0.0317

JOB |

Energies

Energy Value Units
SCF Done: -2195.48271475 Eh
Zero-point correction 0.241959 Eh
Thermal correction to Energy 0.264016 Eh
Thermal correction to Enthalpy 0.264960 Eh
Thermal correction to Gibbs Free Energy 0.184550 Eh
Sum of electronic and zero-point Energies -2195.240756 Eh
Sum of electronic and thermal Energies -2195.218699 Eh
Sum of electronic and thermal Enthalpies -2195.217755 Eh
Sum of electronic and thermal Free Energies -2195.298165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1823 1.4349 1.7234 5.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2698 -137.6548 -137.7610 -16.6679 2.8181 0.7714

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