GENERAL INFO

Title: 000282933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClN3O3
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: -1233.51465263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6285 -2.4334 -0.9799 3.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0437 -111.3104 -106.6104 26.5555 9.1870 -4.4853

JOB |

Energies

Energy Value Units
SCF Done: -1233.51464728 Eh
Zero-point correction 0.148278 Eh
Thermal correction to Energy 0.163688 Eh
Thermal correction to Enthalpy 0.164632 Eh
Thermal correction to Gibbs Free Energy 0.102925 Eh
Sum of electronic and zero-point Energies -1233.366369 Eh
Sum of electronic and thermal Energies -1233.350960 Eh
Sum of electronic and thermal Enthalpies -1233.350015 Eh
Sum of electronic and thermal Free Energies -1233.411722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6332 2.6204 0.0028 3.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1650 -114.6807 -104.3338 -28.6149 0.0172 0.0543

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