GENERAL INFO

Title: 000236634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12ClN3O2
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: -1085.97097316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5717 -1.0432 -1.7161 3.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5260 -92.2154 -93.1662 -6.0452 4.9831 3.2570

JOB |

Energies

Energy Value Units
SCF Done: -1085.97098216 Eh
Zero-point correction 0.203882 Eh
Thermal correction to Energy 0.218150 Eh
Thermal correction to Enthalpy 0.219094 Eh
Thermal correction to Gibbs Free Energy 0.160784 Eh
Sum of electronic and zero-point Energies -1085.767100 Eh
Sum of electronic and thermal Energies -1085.752832 Eh
Sum of electronic and thermal Enthalpies -1085.751888 Eh
Sum of electronic and thermal Free Energies -1085.810198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5706 0.6946 1.8865 3.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8703 -91.5613 -90.3444 1.3802 -0.6138 1.0195

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