GENERAL INFO

Title: 000263869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4O2
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: -1290.94170897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8339 -3.3876 -2.0116 4.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9663 -126.3133 -121.7453 -2.2224 -2.2882 -4.0596

JOB |

Energies

Energy Value Units
SCF Done: -1290.94171277 Eh
Zero-point correction 0.195350 Eh
Thermal correction to Energy 0.211519 Eh
Thermal correction to Enthalpy 0.212464 Eh
Thermal correction to Gibbs Free Energy 0.148358 Eh
Sum of electronic and zero-point Energies -1290.746363 Eh
Sum of electronic and thermal Energies -1290.730193 Eh
Sum of electronic and thermal Enthalpies -1290.729249 Eh
Sum of electronic and thermal Free Energies -1290.793354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2174 3.6333 0.0106 4.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2111 -128.9360 -119.4120 5.5171 -0.1705 0.1677

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