GENERAL INFO

Title: 000251120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2N6O
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: -1747.79303768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9254 2.5704 -0.6365 5.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4463 -124.0099 -132.4906 16.1122 -2.2698 -1.8426

JOB |

Energies

Energy Value Units
SCF Done: -1747.79303775 Eh
Zero-point correction 0.210184 Eh
Thermal correction to Energy 0.228694 Eh
Thermal correction to Enthalpy 0.229638 Eh
Thermal correction to Gibbs Free Energy 0.161553 Eh
Sum of electronic and zero-point Energies -1747.582854 Eh
Sum of electronic and thermal Energies -1747.564343 Eh
Sum of electronic and thermal Enthalpies -1747.563399 Eh
Sum of electronic and thermal Free Energies -1747.631484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7565 2.9398 0.0005 5.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3943 -122.5177 -132.7934 17.2674 0.0271 -0.0714

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