GENERAL INFO

Title: 000247561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClN3O6
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: -1343.40547581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4846 -1.3485 0.0938 2.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8174 -121.6915 -104.4880 2.9508 -2.2667 0.5737

JOB |

Energies

Energy Value Units
SCF Done: -1343.40546763 Eh
Zero-point correction 0.118913 Eh
Thermal correction to Energy 0.134597 Eh
Thermal correction to Enthalpy 0.135541 Eh
Thermal correction to Gibbs Free Energy 0.073485 Eh
Sum of electronic and zero-point Energies -1343.286555 Eh
Sum of electronic and thermal Energies -1343.270871 Eh
Sum of electronic and thermal Enthalpies -1343.269926 Eh
Sum of electronic and thermal Free Energies -1343.331983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9925 1.7446 0.0528 2.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7063 -119.5344 -104.5404 4.4462 2.4365 0.4385

Report data Creative Commons License
This HTML file Creative Commons License