GENERAL INFO

Title: 000033897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -2043.47985824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9740 1.9808 -0.3127 6.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1846 -113.2195 -129.1860 -9.3220 -0.2259 0.9547

JOB |

Energies

Energy Value Units
SCF Done: -2043.47978525 Eh
Zero-point correction 0.261503 Eh
Thermal correction to Energy 0.281413 Eh
Thermal correction to Enthalpy 0.282357 Eh
Thermal correction to Gibbs Free Energy 0.209976 Eh
Sum of electronic and zero-point Energies -2043.218282 Eh
Sum of electronic and thermal Energies -2043.198372 Eh
Sum of electronic and thermal Enthalpies -2043.197428 Eh
Sum of electronic and thermal Free Energies -2043.269810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2896 -0.2705 -0.2743 6.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3560 -109.4053 -129.1756 -3.5150 0.2286 -0.9130

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