GENERAL INFO

Title: 000281652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClN4O4
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: -1371.15260885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0175 -2.5336 0.9428 4.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2905 -119.5177 -106.4977 2.0199 -10.3260 9.2592

JOB |

Energies

Energy Value Units
SCF Done: -1371.15247095 Eh
Zero-point correction 0.305300 Eh
Thermal correction to Energy 0.326843 Eh
Thermal correction to Enthalpy 0.327787 Eh
Thermal correction to Gibbs Free Energy 0.252313 Eh
Sum of electronic and zero-point Energies -1370.847171 Eh
Sum of electronic and thermal Energies -1370.825628 Eh
Sum of electronic and thermal Enthalpies -1370.824684 Eh
Sum of electronic and thermal Free Energies -1370.900158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4580 1.8301 -2.8544 4.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4183 -104.8289 -123.9069 2.1055 10.7265 9.3838

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