GENERAL INFO

Title: 000253666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2N3O2
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: -1582.14035430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9177 1.5114 0.2752 1.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3510 -110.0156 -106.5131 2.9246 0.6489 0.3476

JOB |

Energies

Energy Value Units
SCF Done: -1582.14037663 Eh
Zero-point correction 0.175399 Eh
Thermal correction to Energy 0.191017 Eh
Thermal correction to Enthalpy 0.191961 Eh
Thermal correction to Gibbs Free Energy 0.128977 Eh
Sum of electronic and zero-point Energies -1581.964978 Eh
Sum of electronic and thermal Energies -1581.949360 Eh
Sum of electronic and thermal Enthalpies -1581.948415 Eh
Sum of electronic and thermal Free Energies -1582.011400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9810 1.4656 0.3024 1.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8809 -109.8201 -106.5257 4.0743 0.6640 0.2529

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