GENERAL INFO

Title: 000028796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22813
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: -1433.06198930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3446 -2.3896 0.1990 7.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1175 -88.6809 -101.1541 -8.7270 1.7017 -0.9016

JOB |

Energies

Energy Value Units
SCF Done: -1433.06195962 Eh
Zero-point correction 0.188545 Eh
Thermal correction to Energy 0.203634 Eh
Thermal correction to Enthalpy 0.204579 Eh
Thermal correction to Gibbs Free Energy 0.144979 Eh
Sum of electronic and zero-point Energies -1432.873415 Eh
Sum of electronic and thermal Energies -1432.858325 Eh
Sum of electronic and thermal Enthalpies -1432.857381 Eh
Sum of electronic and thermal Free Energies -1432.916980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2364 2.7026 0.1540 7.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8510 -88.3633 -101.1854 -9.4397 -0.6247 -0.2731

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