GENERAL INFO

Title: 000093536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Cl 5 N 3 O 2
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: -2997.12755589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8786 0.7083 -1.0406 2.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7803 -162.5507 -140.0433 0.6176 1.6621 -0.1058

JOB |

Energies

Energy Value Units
SCF Done: -2997.12753660 Eh
Zero-point correction 0.128586 Eh
Thermal correction to Energy 0.147641 Eh
Thermal correction to Enthalpy 0.148585 Eh
Thermal correction to Gibbs Free Energy 0.077504 Eh
Sum of electronic and zero-point Energies -2996.998950 Eh
Sum of electronic and thermal Energies -2996.979895 Eh
Sum of electronic and thermal Enthalpies -2996.978951 Eh
Sum of electronic and thermal Free Energies -2997.050032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6828 1.2423 -0.8582 2.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0036 -161.8965 -140.6494 -3.4508 0.9703 -4.2219

Report data Creative Commons License
This HTML file Creative Commons License