GENERAL INFO

Title: 000239492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN5O4
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: -1421.70735322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7041 0.6980 -0.3189 5.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1779 -117.8030 -125.9383 10.2425 -2.0268 -2.6120

JOB |

Energies

Energy Value Units
SCF Done: -1421.70735571 Eh
Zero-point correction 0.233962 Eh
Thermal correction to Energy 0.250943 Eh
Thermal correction to Enthalpy 0.251887 Eh
Thermal correction to Gibbs Free Energy 0.189760 Eh
Sum of electronic and zero-point Energies -1421.473394 Eh
Sum of electronic and thermal Energies -1421.456412 Eh
Sum of electronic and thermal Enthalpies -1421.455468 Eh
Sum of electronic and thermal Free Energies -1421.517596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6484 -0.5811 -0.9442 5.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0258 -118.7465 -124.6609 10.3861 2.7774 4.5511

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