GENERAL INFO

Title: 000026155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17138
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: -1433.06672255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8045 1.5605 3.0846 8.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9254 -96.5123 -93.7101 1.8052 -0.0930 0.5700

JOB |

Energies

Energy Value Units
SCF Done: -1433.06675649 Eh
Zero-point correction 0.189088 Eh
Thermal correction to Energy 0.203817 Eh
Thermal correction to Enthalpy 0.204761 Eh
Thermal correction to Gibbs Free Energy 0.146537 Eh
Sum of electronic and zero-point Energies -1432.877668 Eh
Sum of electronic and thermal Energies -1432.862939 Eh
Sum of electronic and thermal Enthalpies -1432.861995 Eh
Sum of electronic and thermal Free Energies -1432.920220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3596 -1.5312 0.7954 8.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1210 -93.5339 -95.8927 -0.0744 1.3289 -1.1335

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