GENERAL INFO

Title: 000232289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl2N5O
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: -1654.48389821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7848 -0.6261 6.7014 7.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2117 -96.3955 -114.5222 8.6339 6.0834 6.6679

JOB |

Energies

Energy Value Units
SCF Done: -1654.48391021 Eh
Zero-point correction 0.188525 Eh
Thermal correction to Energy 0.205662 Eh
Thermal correction to Enthalpy 0.206607 Eh
Thermal correction to Gibbs Free Energy 0.141533 Eh
Sum of electronic and zero-point Energies -1654.295386 Eh
Sum of electronic and thermal Energies -1654.278248 Eh
Sum of electronic and thermal Enthalpies -1654.277304 Eh
Sum of electronic and thermal Free Energies -1654.342377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0497 -1.8307 -6.7459 7.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0859 -99.8542 -111.2081 -9.9786 17.0118 -6.8373

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