GENERAL INFO

Title: 000292762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN4O4
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: -1405.66617810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3010 -4.3312 -0.5391 6.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0644 -118.7597 -124.9805 1.5691 -6.9995 8.3718

JOB |

Energies

Energy Value Units
SCF Done: -1405.66618985 Eh
Zero-point correction 0.245594 Eh
Thermal correction to Energy 0.263993 Eh
Thermal correction to Enthalpy 0.264937 Eh
Thermal correction to Gibbs Free Energy 0.197989 Eh
Sum of electronic and zero-point Energies -1405.420596 Eh
Sum of electronic and thermal Energies -1405.402197 Eh
Sum of electronic and thermal Enthalpies -1405.401253 Eh
Sum of electronic and thermal Free Energies -1405.468201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2860 -3.8853 2.0297 6.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9336 -122.2317 -119.4604 -2.8765 -5.7306 -8.5395

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