GENERAL INFO

Title: 000019434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 N 4
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: -1102.59430414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4941 2.7420 -0.9972 4.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3810 -94.6968 -114.5676 -7.7427 6.0388 -2.8351

JOB |

Energies

Energy Value Units
SCF Done: -1102.59432686 Eh
Zero-point correction 0.178014 Eh
Thermal correction to Energy 0.193335 Eh
Thermal correction to Enthalpy 0.194279 Eh
Thermal correction to Gibbs Free Energy 0.131890 Eh
Sum of electronic and zero-point Energies -1102.416313 Eh
Sum of electronic and thermal Energies -1102.400992 Eh
Sum of electronic and thermal Enthalpies -1102.400048 Eh
Sum of electronic and thermal Free Energies -1102.462436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3972 2.8007 -1.1566 4.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4482 -97.2968 -111.1994 11.1290 -2.1824 -6.8822

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