GENERAL INFO

Title: 000229329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8ClN3O6
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: -1574.27333567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8366 2.2542 -1.0202 6.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0217 -151.6355 -146.3343 -1.7337 -1.0086 9.3312

JOB |

Energies

Energy Value Units
SCF Done: -1574.27339601 Eh
Zero-point correction 0.200654 Eh
Thermal correction to Energy 0.220222 Eh
Thermal correction to Enthalpy 0.221167 Eh
Thermal correction to Gibbs Free Energy 0.149552 Eh
Sum of electronic and zero-point Energies -1574.072742 Eh
Sum of electronic and thermal Energies -1574.053174 Eh
Sum of electronic and thermal Enthalpies -1574.052229 Eh
Sum of electronic and thermal Free Energies -1574.123844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9898 2.0690 0.1775 6.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0478 -158.0917 -139.5529 -0.4363 -1.0598 2.6378

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