GENERAL INFO

Title: 000030114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 3 N 5 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: -2269.84307078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2015 3.8653 0.6777 3.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3883 -158.5034 -147.5576 -0.5049 -0.0517 0.7537

JOB |

Energies

Energy Value Units
SCF Done: -2269.84307448 Eh
Zero-point correction 0.286704 Eh
Thermal correction to Energy 0.306643 Eh
Thermal correction to Enthalpy 0.307587 Eh
Thermal correction to Gibbs Free Energy 0.236903 Eh
Sum of electronic and zero-point Energies -2269.556371 Eh
Sum of electronic and thermal Energies -2269.536432 Eh
Sum of electronic and thermal Enthalpies -2269.535487 Eh
Sum of electronic and thermal Free Energies -2269.606172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4504 -3.8877 -0.3582 3.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4238 -154.3646 -147.6949 0.3006 -0.1423 2.1404

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