GENERAL INFO

Title: 000272577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN3O4
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: -1351.62392013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1479 0.0004 1.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7116 -117.8069 -118.3353 -0.0010 0.0062 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1351.62392013 Eh
Zero-point correction 0.247771 Eh
Thermal correction to Energy 0.267329 Eh
Thermal correction to Enthalpy 0.268273 Eh
Thermal correction to Gibbs Free Energy 0.195640 Eh
Sum of electronic and zero-point Energies -1351.376149 Eh
Sum of electronic and thermal Energies -1351.356591 Eh
Sum of electronic and thermal Enthalpies -1351.355647 Eh
Sum of electronic and thermal Free Energies -1351.428281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1479 -0.0004 1.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7116 -118.1431 -118.3353 0.0000 0.0063 0.0007

Report data Creative Commons License
This HTML file Creative Commons License