GENERAL INFO

Title: 000034905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26839
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: -1870.43755101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7392 3.6273 0.0012 4.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5856 -88.4740 -103.4349 3.6378 0.0035 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1870.43750260 Eh
Zero-point correction 0.161402 Eh
Thermal correction to Energy 0.175535 Eh
Thermal correction to Enthalpy 0.176479 Eh
Thermal correction to Gibbs Free Energy 0.119602 Eh
Sum of electronic and zero-point Energies -1870.276101 Eh
Sum of electronic and thermal Energies -1870.261968 Eh
Sum of electronic and thermal Enthalpies -1870.261024 Eh
Sum of electronic and thermal Free Energies -1870.317900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0991 3.3251 -0.0013 4.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8666 -86.5399 -103.4348 0.5996 0.0031 0.0024

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