GENERAL INFO

Title: 000033894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Cl 3 N 5
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: -2004.23681772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3936 -5.2929 -0.0974 5.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6797 -123.7050 -122.9626 -3.4432 -0.5458 -0.1884

JOB |

Energies

Energy Value Units
SCF Done: -2004.23679726 Eh
Zero-point correction 0.233691 Eh
Thermal correction to Energy 0.252084 Eh
Thermal correction to Enthalpy 0.253028 Eh
Thermal correction to Gibbs Free Energy 0.185848 Eh
Sum of electronic and zero-point Energies -2004.003107 Eh
Sum of electronic and thermal Energies -2003.984713 Eh
Sum of electronic and thermal Enthalpies -2003.983769 Eh
Sum of electronic and thermal Free Energies -2004.050950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9238 -5.2277 0.0049 5.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4031 -117.4249 -122.9478 4.6956 -0.6857 0.0290

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