GENERAL INFO

Title: 000032661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 3 N 4
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: -1909.68366537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6198 1.7140 1.4512 5.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7550 -107.6936 -108.5579 5.3488 -1.6498 -1.0410

JOB |

Energies

Energy Value Units
SCF Done: -1909.68357066 Eh
Zero-point correction 0.188951 Eh
Thermal correction to Energy 0.204700 Eh
Thermal correction to Enthalpy 0.205645 Eh
Thermal correction to Gibbs Free Energy 0.143563 Eh
Sum of electronic and zero-point Energies -1909.494620 Eh
Sum of electronic and thermal Energies -1909.478870 Eh
Sum of electronic and thermal Enthalpies -1909.477926 Eh
Sum of electronic and thermal Free Energies -1909.540008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0043 1.0725 -0.4426 5.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0224 -105.4059 -108.6174 -3.7230 -2.5510 0.5129

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