GENERAL INFO

Title: 000296239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN5O3
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: -1346.55326816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9507 1.6141 -3.1572 6.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7470 -109.1422 -128.2692 -18.2858 -6.7562 9.0944

JOB |

Energies

Energy Value Units
SCF Done: -1346.55322847 Eh
Zero-point correction 0.230173 Eh
Thermal correction to Energy 0.247024 Eh
Thermal correction to Enthalpy 0.247968 Eh
Thermal correction to Gibbs Free Energy 0.184462 Eh
Sum of electronic and zero-point Energies -1346.323056 Eh
Sum of electronic and thermal Energies -1346.306204 Eh
Sum of electronic and thermal Enthalpies -1346.305260 Eh
Sum of electronic and thermal Free Energies -1346.368766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2328 2.8740 0.9368 6.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7147 -129.1801 -108.7122 7.3810 -18.1519 -6.6363

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