GENERAL INFO

Title: 000279290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN3
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: -1048.59120576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1203 0.1742 -1.0899 1.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2368 -93.4926 -92.2468 -3.9780 -1.8099 -0.6404

JOB |

Energies

Energy Value Units
SCF Done: -1048.59121095 Eh
Zero-point correction 0.189536 Eh
Thermal correction to Energy 0.202417 Eh
Thermal correction to Enthalpy 0.203361 Eh
Thermal correction to Gibbs Free Energy 0.147809 Eh
Sum of electronic and zero-point Energies -1048.401675 Eh
Sum of electronic and thermal Energies -1048.388794 Eh
Sum of electronic and thermal Enthalpies -1048.387850 Eh
Sum of electronic and thermal Free Energies -1048.443402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1818 0.5649 0.9384 1.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0151 -91.7811 -92.7629 3.2484 -3.6003 0.6831

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