GENERAL INFO

Title: 000032701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -2001.79433881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1580 -6.3059 0.1268 6.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6826 -121.9300 -116.9941 10.7419 -0.3854 0.6051

JOB |

Energies

Energy Value Units
SCF Done: -2001.79431232 Eh
Zero-point correction 0.186949 Eh
Thermal correction to Energy 0.205457 Eh
Thermal correction to Enthalpy 0.206401 Eh
Thermal correction to Gibbs Free Energy 0.136783 Eh
Sum of electronic and zero-point Energies -2001.607363 Eh
Sum of electronic and thermal Energies -2001.588855 Eh
Sum of electronic and thermal Enthalpies -2001.587911 Eh
Sum of electronic and thermal Free Energies -2001.657529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7980 6.0445 0.1893 6.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9520 -126.6550 -117.0142 17.2293 -0.4773 -0.0150

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