GENERAL INFO

Title: 000219745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4O
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: -1215.87612048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8468 -3.2823 0.8493 5.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5340 -104.0915 -109.9531 -1.3223 2.3191 -8.0975

JOB |

Energies

Energy Value Units
SCF Done: -1215.87613883 Eh
Zero-point correction 0.190090 Eh
Thermal correction to Energy 0.206611 Eh
Thermal correction to Enthalpy 0.207555 Eh
Thermal correction to Gibbs Free Energy 0.143618 Eh
Sum of electronic and zero-point Energies -1215.686048 Eh
Sum of electronic and thermal Energies -1215.669528 Eh
Sum of electronic and thermal Enthalpies -1215.668584 Eh
Sum of electronic and thermal Free Energies -1215.732521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5023 2.2128 1.0645 5.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9277 -103.1500 -111.8768 0.7868 -1.6057 7.5598

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