GENERAL INFO

Title: 000033896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21557
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: -2004.22574270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8507 -1.7600 0.4315 6.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6042 -103.6960 -122.8336 -3.6646 0.5209 -1.5060

JOB |

Energies

Energy Value Units
SCF Done: -2004.22573670 Eh
Zero-point correction 0.233516 Eh
Thermal correction to Energy 0.253121 Eh
Thermal correction to Enthalpy 0.254065 Eh
Thermal correction to Gibbs Free Energy 0.180966 Eh
Sum of electronic and zero-point Energies -2003.992221 Eh
Sum of electronic and thermal Energies -2003.972616 Eh
Sum of electronic and thermal Enthalpies -2003.971672 Eh
Sum of electronic and thermal Free Energies -2004.044770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9515 1.4029 -0.3543 6.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5398 -103.0549 -122.8190 1.0462 -0.0206 -1.5338

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