GENERAL INFO

Title: 000279032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Cl2N5
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: -1656.59027390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9633 -2.7186 -0.1299 4.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6210 -120.4599 -126.5677 13.5914 -0.0182 -0.2560

JOB |

Energies

Energy Value Units
SCF Done: -1656.59030269 Eh
Zero-point correction 0.214625 Eh
Thermal correction to Energy 0.232778 Eh
Thermal correction to Enthalpy 0.233722 Eh
Thermal correction to Gibbs Free Energy 0.166391 Eh
Sum of electronic and zero-point Energies -1656.375678 Eh
Sum of electronic and thermal Energies -1656.357525 Eh
Sum of electronic and thermal Enthalpies -1656.356581 Eh
Sum of electronic and thermal Free Energies -1656.423911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2643 2.3522 0.0356 4.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6847 -115.9562 -126.5544 -13.5824 -0.1220 0.0879

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