GENERAL INFO

Title: 000289054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN3O3
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: -1313.37577754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4471 1.6300 -0.8806 3.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2209 -105.2515 -131.9864 -22.1839 -8.5879 -1.5452

JOB |

Energies

Energy Value Units
SCF Done: -1313.37579572 Eh
Zero-point correction 0.229796 Eh
Thermal correction to Energy 0.247643 Eh
Thermal correction to Enthalpy 0.248587 Eh
Thermal correction to Gibbs Free Energy 0.181961 Eh
Sum of electronic and zero-point Energies -1313.146000 Eh
Sum of electronic and thermal Energies -1313.128153 Eh
Sum of electronic and thermal Enthalpies -1313.127209 Eh
Sum of electronic and thermal Free Energies -1313.193835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5910 -1.2631 -0.9062 3.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9682 -99.6389 -131.0510 -20.9807 11.7746 -2.9668

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