GENERAL INFO

Title: 000033399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21880
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: -2193.74702634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2185 -1.8108 0.0006 1.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8563 -158.7481 -139.7982 -0.3543 0.4363 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -2193.74702464 Eh
Zero-point correction 0.270190 Eh
Thermal correction to Energy 0.291662 Eh
Thermal correction to Enthalpy 0.292606 Eh
Thermal correction to Gibbs Free Energy 0.215703 Eh
Sum of electronic and zero-point Energies -2193.476834 Eh
Sum of electronic and thermal Energies -2193.455363 Eh
Sum of electronic and thermal Enthalpies -2193.454419 Eh
Sum of electronic and thermal Free Energies -2193.531322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2335 -1.8088 -0.0013 1.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8573 -156.9784 -139.7983 0.7361 0.4299 0.0093

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