GENERAL INFO

Title: 000268852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClN5O4
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: -1500.18624813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9407 1.2946 -0.5565 4.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9729 -142.7404 -137.4869 4.9466 9.4991 1.1242

JOB |

Energies

Energy Value Units
SCF Done: -1500.18623584 Eh
Zero-point correction 0.288956 Eh
Thermal correction to Energy 0.309442 Eh
Thermal correction to Enthalpy 0.310386 Eh
Thermal correction to Gibbs Free Energy 0.239031 Eh
Sum of electronic and zero-point Energies -1499.897280 Eh
Sum of electronic and thermal Energies -1499.876794 Eh
Sum of electronic and thermal Enthalpies -1499.875850 Eh
Sum of electronic and thermal Free Energies -1499.947205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9470 -0.9004 -1.0637 4.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9562 -141.6616 -139.4184 7.9340 -7.1386 -2.1866

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