GENERAL INFO

Title: 000289443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN4O6
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: -1629.45507052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9911 -1.0370 0.9051 4.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2458 -167.7523 -140.1405 5.6369 -1.7999 7.8905

JOB |

Energies

Energy Value Units
SCF Done: -1629.45504564 Eh
Zero-point correction 0.214971 Eh
Thermal correction to Energy 0.236242 Eh
Thermal correction to Enthalpy 0.237186 Eh
Thermal correction to Gibbs Free Energy 0.162397 Eh
Sum of electronic and zero-point Energies -1629.240075 Eh
Sum of electronic and thermal Energies -1629.218803 Eh
Sum of electronic and thermal Enthalpies -1629.217859 Eh
Sum of electronic and thermal Free Energies -1629.292648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6123 2.1848 0.0625 4.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8037 -164.0318 -141.2380 4.3797 -2.8803 9.0482

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