GENERAL INFO

Title: 000255894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9Cl2N3O3
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: -1619.32695574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3453 -4.5057 0.4514 7.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2463 -92.3394 -107.0840 -4.6192 0.3857 -3.1132

JOB |

Energies

Energy Value Units
SCF Done: -1619.32691761 Eh
Zero-point correction 0.174781 Eh
Thermal correction to Energy 0.190757 Eh
Thermal correction to Enthalpy 0.191701 Eh
Thermal correction to Gibbs Free Energy 0.129387 Eh
Sum of electronic and zero-point Energies -1619.152137 Eh
Sum of electronic and thermal Energies -1619.136161 Eh
Sum of electronic and thermal Enthalpies -1619.135217 Eh
Sum of electronic and thermal Free Energies -1619.197530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0144 3.5915 -0.0824 7.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6751 -94.6257 -107.5682 -12.2312 -0.9390 1.7246

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