GENERAL INFO

Title: 000033836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -1964.96953775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0234 5.6914 0.0140 5.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3165 -114.8462 -116.2164 -5.1516 0.0252 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -1964.96945812 Eh
Zero-point correction 0.204884 Eh
Thermal correction to Energy 0.220801 Eh
Thermal correction to Enthalpy 0.221745 Eh
Thermal correction to Gibbs Free Energy 0.160052 Eh
Sum of electronic and zero-point Energies -1964.764574 Eh
Sum of electronic and thermal Energies -1964.748657 Eh
Sum of electronic and thermal Enthalpies -1964.747713 Eh
Sum of electronic and thermal Free Energies -1964.809406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2704 2.3802 0.0073 5.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1456 -95.8198 -116.2142 -5.0284 0.0506 -0.0065

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