GENERAL INFO

Title: 000242580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClN5O2
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: -1345.15150114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5843 0.2800 0.0193 2.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5916 -116.5938 -123.9339 32.6392 2.7528 0.7261

JOB |

Energies

Energy Value Units
SCF Done: -1345.15152322 Eh
Zero-point correction 0.192241 Eh
Thermal correction to Energy 0.208556 Eh
Thermal correction to Enthalpy 0.209500 Eh
Thermal correction to Gibbs Free Energy 0.147018 Eh
Sum of electronic and zero-point Energies -1344.959283 Eh
Sum of electronic and thermal Energies -1344.942967 Eh
Sum of electronic and thermal Enthalpies -1344.942023 Eh
Sum of electronic and thermal Free Energies -1345.004505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5912 -0.2049 -0.0018 2.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6079 -114.5690 -124.0044 -32.1900 -0.0094 0.0374

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