GENERAL INFO

Title: 000260449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN5O4
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: -1460.95075627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1684 -3.6885 -2.1424 4.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3895 -143.9689 -137.5301 13.7666 1.0198 6.8507

JOB |

Energies

Energy Value Units
SCF Done: -1460.95072179 Eh
Zero-point correction 0.261821 Eh
Thermal correction to Energy 0.281457 Eh
Thermal correction to Enthalpy 0.282401 Eh
Thermal correction to Gibbs Free Energy 0.211793 Eh
Sum of electronic and zero-point Energies -1460.688901 Eh
Sum of electronic and thermal Energies -1460.669265 Eh
Sum of electronic and thermal Enthalpies -1460.668321 Eh
Sum of electronic and thermal Free Energies -1460.738929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4677 -3.9316 1.5949 4.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9144 -138.2823 -139.7394 -16.6220 -1.9446 -7.1817

Report data Creative Commons License
This HTML file Creative Commons License