GENERAL INFO

Title: 000266732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClN3O4
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: -1232.48308411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1153 2.8270 -1.2650 3.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3845 -97.8092 -92.2840 -6.1369 0.9460 -0.5432

JOB |

Energies

Energy Value Units
SCF Done: -1232.48310138 Eh
Zero-point correction 0.137664 Eh
Thermal correction to Energy 0.152958 Eh
Thermal correction to Enthalpy 0.153902 Eh
Thermal correction to Gibbs Free Energy 0.093078 Eh
Sum of electronic and zero-point Energies -1232.345437 Eh
Sum of electronic and thermal Energies -1232.330144 Eh
Sum of electronic and thermal Enthalpies -1232.329199 Eh
Sum of electronic and thermal Free Energies -1232.390023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0732 0.0978 3.0968 3.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9304 -94.0861 -96.3940 4.0321 6.1028 -3.3747

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