GENERAL INFO

Title: 000028795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 2 N 3
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: -1433.07580806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3221 -5.5282 1.2872 7.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9103 -85.8029 -100.5107 -0.2836 2.6003 -1.7492

JOB |

Energies

Energy Value Units
SCF Done: -1433.07583822 Eh
Zero-point correction 0.189009 Eh
Thermal correction to Energy 0.203822 Eh
Thermal correction to Enthalpy 0.204766 Eh
Thermal correction to Gibbs Free Energy 0.145620 Eh
Sum of electronic and zero-point Energies -1432.886829 Eh
Sum of electronic and thermal Energies -1432.872016 Eh
Sum of electronic and thermal Enthalpies -1432.871072 Eh
Sum of electronic and thermal Free Energies -1432.930219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8844 -5.0257 0.8088 7.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1208 -83.3053 -100.6372 -4.1170 3.2222 -1.5326

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