GENERAL INFO

Title: 000210892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12ClN5O
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: -1120.17739533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1993 -3.0849 -1.5235 3.6436

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4946 -81.7625 -94.7599 -7.8654 -6.3887 -3.9992

JOB |

Energies

Energy Value Units
SCF Done: -1120.17735559 Eh
Zero-point correction 0.211506 Eh
Thermal correction to Energy 0.225296 Eh
Thermal correction to Enthalpy 0.226240 Eh
Thermal correction to Gibbs Free Energy 0.169283 Eh
Sum of electronic and zero-point Energies -1119.965850 Eh
Sum of electronic and thermal Energies -1119.952060 Eh
Sum of electronic and thermal Enthalpies -1119.951116 Eh
Sum of electronic and thermal Free Energies -1120.008073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6861 3.0081 1.1741 3.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9484 -79.8428 -93.3784 3.6932 5.4402 -3.7875

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