GENERAL INFO

Title: 000015546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 3 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: -1084.49774130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8908 4.6940 -0.5323 5.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2173 -93.1558 -96.9673 -13.3081 1.4903 3.8410

JOB |

Energies

Energy Value Units
SCF Done: -1084.49775849 Eh
Zero-point correction 0.165259 Eh
Thermal correction to Energy 0.177898 Eh
Thermal correction to Enthalpy 0.178842 Eh
Thermal correction to Gibbs Free Energy 0.125201 Eh
Sum of electronic and zero-point Energies -1084.332500 Eh
Sum of electronic and thermal Energies -1084.319861 Eh
Sum of electronic and thermal Enthalpies -1084.318917 Eh
Sum of electronic and thermal Free Energies -1084.372558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5681 4.8700 0.6031 5.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9803 -89.9651 -97.0470 13.7537 1.8386 -3.5500

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