GENERAL INFO

Title: 000033196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 2 N 5
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: -1771.91747227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2378 -6.0275 -0.0075 6.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3823 -108.4795 -149.7202 14.0088 0.0001 0.0555

JOB |

Energies

Energy Value Units
SCF Done: -1771.91748238 Eh
Zero-point correction 0.254232 Eh
Thermal correction to Energy 0.274142 Eh
Thermal correction to Enthalpy 0.275086 Eh
Thermal correction to Gibbs Free Energy 0.202477 Eh
Sum of electronic and zero-point Energies -1771.663251 Eh
Sum of electronic and thermal Energies -1771.643341 Eh
Sum of electronic and thermal Enthalpies -1771.642396 Eh
Sum of electronic and thermal Free Energies -1771.715005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0909 6.0802 -0.0019 6.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8565 -105.7016 -149.7206 13.1525 0.0122 -0.0167

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