GENERAL INFO

Title: 000248033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15Cl2N5O2
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: -1771.29803112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3092 1.8281 -1.0089 7.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7278 -133.6414 -143.6385 -8.3837 13.3800 3.4882

JOB |

Energies

Energy Value Units
SCF Done: -1771.29792942 Eh
Zero-point correction 0.267503 Eh
Thermal correction to Energy 0.287951 Eh
Thermal correction to Enthalpy 0.288895 Eh
Thermal correction to Gibbs Free Energy 0.214950 Eh
Sum of electronic and zero-point Energies -1771.030427 Eh
Sum of electronic and thermal Energies -1771.009979 Eh
Sum of electronic and thermal Enthalpies -1771.009035 Eh
Sum of electronic and thermal Free Energies -1771.082979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8832 -2.9574 -1.2835 7.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5062 -139.1224 -132.4742 14.7060 1.8895 2.1316

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