GENERAL INFO

Title: 000034911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -1870.43664317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5295 3.9150 -0.1422 4.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6921 -89.3318 -103.3062 5.6506 0.2807 -1.0461

JOB |

Energies

Energy Value Units
SCF Done: -1870.43657826 Eh
Zero-point correction 0.161725 Eh
Thermal correction to Energy 0.175853 Eh
Thermal correction to Enthalpy 0.176797 Eh
Thermal correction to Gibbs Free Energy 0.118502 Eh
Sum of electronic and zero-point Energies -1870.274853 Eh
Sum of electronic and thermal Energies -1870.260725 Eh
Sum of electronic and thermal Enthalpies -1870.259781 Eh
Sum of electronic and thermal Free Energies -1870.318076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8664 3.6585 -0.3827 4.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7510 -86.7013 -103.2043 1.6761 0.1906 -1.5402

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