GENERAL INFO

Title: 000263013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClN4O2
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: -1140.05886055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4250 -6.6365 -0.5063 7.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9492 -91.7965 -97.5322 -6.4295 -0.3859 -3.4361

JOB |

Energies

Energy Value Units
SCF Done: -1140.05886251 Eh
Zero-point correction 0.195866 Eh
Thermal correction to Energy 0.210829 Eh
Thermal correction to Enthalpy 0.211773 Eh
Thermal correction to Gibbs Free Energy 0.152971 Eh
Sum of electronic and zero-point Energies -1139.862996 Eh
Sum of electronic and thermal Energies -1139.848034 Eh
Sum of electronic and thermal Enthalpies -1139.847090 Eh
Sum of electronic and thermal Free Energies -1139.905891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9870 -6.7488 -0.8291 7.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4464 -88.2236 -97.9096 -7.8711 -0.2723 -3.0843

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