GENERAL INFO

Title: 000100446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 1 N 5 O 2
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: -1228.41372794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0302 1.1487 0.0012 1.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9121 -112.0860 -102.2214 -1.3519 -0.0037 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1228.41372742 Eh
Zero-point correction 0.124341 Eh
Thermal correction to Energy 0.139459 Eh
Thermal correction to Enthalpy 0.140403 Eh
Thermal correction to Gibbs Free Energy 0.079818 Eh
Sum of electronic and zero-point Energies -1228.289386 Eh
Sum of electronic and thermal Energies -1228.274269 Eh
Sum of electronic and thermal Enthalpies -1228.273324 Eh
Sum of electronic and thermal Free Energies -1228.333910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0331 1.1486 0.0012 1.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8953 -112.6256 -102.2213 -1.6202 -0.0038 0.0025

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