GENERAL INFO

Title: 000092396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 1 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: -1235.14651037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2255 -0.2628 -2.7693 2.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8346 -128.8503 -113.6242 -5.0370 9.7500 5.7489

JOB |

Energies

Energy Value Units
SCF Done: -1235.14651165 Eh
Zero-point correction 0.233373 Eh
Thermal correction to Energy 0.247627 Eh
Thermal correction to Enthalpy 0.248571 Eh
Thermal correction to Gibbs Free Energy 0.191293 Eh
Sum of electronic and zero-point Energies -1234.913139 Eh
Sum of electronic and thermal Energies -1234.898884 Eh
Sum of electronic and thermal Enthalpies -1234.897940 Eh
Sum of electronic and thermal Free Energies -1234.955219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2686 -0.2452 -2.7673 2.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5492 -129.6996 -113.8369 -5.7014 10.9275 6.0817

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