GENERAL INFO

Title: 000287709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN4O5
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: -1556.87855093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3815 2.6627 0.6745 2.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0605 -167.6974 -143.7476 8.2144 3.2737 3.8095

JOB |

Energies

Energy Value Units
SCF Done: -1556.87854416 Eh
Zero-point correction 0.258785 Eh
Thermal correction to Energy 0.280242 Eh
Thermal correction to Enthalpy 0.281187 Eh
Thermal correction to Gibbs Free Energy 0.206467 Eh
Sum of electronic and zero-point Energies -1556.619759 Eh
Sum of electronic and thermal Energies -1556.598302 Eh
Sum of electronic and thermal Enthalpies -1556.597357 Eh
Sum of electronic and thermal Free Energies -1556.672077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6569 -2.4122 1.1999 2.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0281 -167.0629 -143.6167 10.7232 -4.8768 1.1752

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