GENERAL INFO

Title: 000035244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -2187.71274458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4554 -8.7308 -0.1073 9.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1057 -125.7142 -135.1443 0.5235 -0.4574 -0.2375

JOB |

Energies

Energy Value Units
SCF Done: -2187.71276948 Eh
Zero-point correction 0.159225 Eh
Thermal correction to Energy 0.177164 Eh
Thermal correction to Enthalpy 0.178108 Eh
Thermal correction to Gibbs Free Energy 0.109946 Eh
Sum of electronic and zero-point Energies -2187.553545 Eh
Sum of electronic and thermal Energies -2187.535606 Eh
Sum of electronic and thermal Enthalpies -2187.534662 Eh
Sum of electronic and thermal Free Energies -2187.602823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3772 8.9647 -0.0560 9.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3741 -120.1878 -135.2073 7.4083 0.7286 0.0033

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