GENERAL INFO

Title: 000028418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 N 4 O 1
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: -1177.83335602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0337 2.7920 3.0208 5.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8991 -101.9838 -105.7073 6.2303 15.6083 -4.3780

JOB |

Energies

Energy Value Units
SCF Done: -1177.83333920 Eh
Zero-point correction 0.185681 Eh
Thermal correction to Energy 0.200801 Eh
Thermal correction to Enthalpy 0.201745 Eh
Thermal correction to Gibbs Free Energy 0.141245 Eh
Sum of electronic and zero-point Energies -1177.647658 Eh
Sum of electronic and thermal Energies -1177.632538 Eh
Sum of electronic and thermal Enthalpies -1177.631594 Eh
Sum of electronic and thermal Free Energies -1177.692094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2490 2.0590 -3.3666 5.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0891 -101.0789 -108.2107 -5.1769 17.8491 4.5711

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