GENERAL INFO

Title: 000033400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -2193.76967928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5180 3.3807 -2.1653 4.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6113 -152.9308 -136.9322 -5.2380 0.8595 -8.9372

JOB |

Energies

Energy Value Units
SCF Done: -2193.76968274 Eh
Zero-point correction 0.269782 Eh
Thermal correction to Energy 0.292541 Eh
Thermal correction to Enthalpy 0.293485 Eh
Thermal correction to Gibbs Free Energy 0.212008 Eh
Sum of electronic and zero-point Energies -2193.499900 Eh
Sum of electronic and thermal Energies -2193.477142 Eh
Sum of electronic and thermal Enthalpies -2193.476198 Eh
Sum of electronic and thermal Free Energies -2193.557675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5588 -3.3371 2.2220 4.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6161 -150.2058 -136.6445 5.6117 -0.1112 -9.5010

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