GENERAL INFO

Title: 000276064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2N3O3
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: -1657.28779574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1340 -0.0076 0.8291 0.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4579 -112.3033 -125.0632 -0.5032 4.9590 -0.5224

JOB |

Energies

Energy Value Units
SCF Done: -1657.28776313 Eh
Zero-point correction 0.178994 Eh
Thermal correction to Energy 0.195491 Eh
Thermal correction to Enthalpy 0.196435 Eh
Thermal correction to Gibbs Free Energy 0.131319 Eh
Sum of electronic and zero-point Energies -1657.108769 Eh
Sum of electronic and thermal Energies -1657.092272 Eh
Sum of electronic and thermal Enthalpies -1657.091328 Eh
Sum of electronic and thermal Free Energies -1657.156444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0425 0.8366 -0.0612 0.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4627 -123.0481 -112.4791 4.3596 0.0083 1.5181

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