GENERAL INFO

Title: 000132831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 3 O 2
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: -1582.21080443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7092 1.1234 0.7246 5.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0040 -106.4382 -105.8290 -3.5904 -5.7770 -1.4228

JOB |

Energies

Energy Value Units
SCF Done: -1582.21082573 Eh
Zero-point correction 0.175604 Eh
Thermal correction to Energy 0.191463 Eh
Thermal correction to Enthalpy 0.192407 Eh
Thermal correction to Gibbs Free Energy 0.130118 Eh
Sum of electronic and zero-point Energies -1582.035222 Eh
Sum of electronic and thermal Energies -1582.019363 Eh
Sum of electronic and thermal Enthalpies -1582.018419 Eh
Sum of electronic and thermal Free Energies -1582.080708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7250 -1.2556 0.1600 5.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4670 -107.0106 -104.8352 -6.4548 4.2577 0.5571

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