GENERAL INFO

Title: 000035063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1886.50974471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3486 1.8402 -0.5952 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1073 -89.2561 -108.3782 -4.0106 3.9909 -6.7413

JOB |

Energies

Energy Value Units
SCF Done: -1886.50973676 Eh
Zero-point correction 0.151731 Eh
Thermal correction to Energy 0.166327 Eh
Thermal correction to Enthalpy 0.167272 Eh
Thermal correction to Gibbs Free Energy 0.109253 Eh
Sum of electronic and zero-point Energies -1886.358006 Eh
Sum of electronic and thermal Energies -1886.343409 Eh
Sum of electronic and thermal Enthalpies -1886.342465 Eh
Sum of electronic and thermal Free Energies -1886.400483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4679 1.5206 0.7845 3.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5661 -90.7007 -105.9743 2.6024 3.8041 9.5645

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