GENERAL INFO

Title: 000033838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -1847.23065521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3199 1.0217 0.0011 5.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4996 -79.2095 -97.8024 -3.3144 0.0046 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1847.23066963 Eh
Zero-point correction 0.122981 Eh
Thermal correction to Energy 0.135770 Eh
Thermal correction to Enthalpy 0.136714 Eh
Thermal correction to Gibbs Free Energy 0.081462 Eh
Sum of electronic and zero-point Energies -1847.107688 Eh
Sum of electronic and thermal Energies -1847.094900 Eh
Sum of electronic and thermal Enthalpies -1847.093956 Eh
Sum of electronic and thermal Free Energies -1847.149208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3510 0.8420 -0.0024 5.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5119 -78.7893 -97.8028 1.7352 0.0014 -0.0016

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