GENERAL INFO

Title: 000274437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12ClN3O
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: -1010.77944102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5409 6.8864 -0.2026 6.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1696 -82.5173 -83.5607 16.1389 -6.0464 -1.8743

JOB |

Energies

Energy Value Units
SCF Done: -1010.77945233 Eh
Zero-point correction 0.199419 Eh
Thermal correction to Energy 0.211903 Eh
Thermal correction to Enthalpy 0.212847 Eh
Thermal correction to Gibbs Free Energy 0.159394 Eh
Sum of electronic and zero-point Energies -1010.580033 Eh
Sum of electronic and thermal Energies -1010.567550 Eh
Sum of electronic and thermal Enthalpies -1010.566605 Eh
Sum of electronic and thermal Free Energies -1010.620059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8837 6.6961 -1.4620 6.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3029 -84.4733 -82.7202 17.0808 -9.2716 -1.3536

Report data Creative Commons License
This HTML file Creative Commons License