GENERAL INFO

Title: 000286102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClN4O2
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: -1218.53671437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8513 -2.1041 0.8558 2.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1996 -91.9265 -104.5010 3.9850 5.3510 0.3409

JOB |

Energies

Energy Value Units
SCF Done: -1218.53672276 Eh
Zero-point correction 0.253642 Eh
Thermal correction to Energy 0.270800 Eh
Thermal correction to Enthalpy 0.271744 Eh
Thermal correction to Gibbs Free Energy 0.207025 Eh
Sum of electronic and zero-point Energies -1218.283080 Eh
Sum of electronic and thermal Energies -1218.265922 Eh
Sum of electronic and thermal Enthalpies -1218.264978 Eh
Sum of electronic and thermal Free Energies -1218.329697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9368 2.0004 0.9127 2.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6158 -91.2367 -104.3899 0.8829 -5.3484 -0.0998

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