GENERAL INFO

Title: 000035007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1139.79249374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6313 -1.5284 0.1137 5.8361

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3836 -86.2439 -102.2804 -3.9738 0.4719 -0.8173

JOB |

Energies

Energy Value Units
SCF Done: -1139.79255919 Eh
Zero-point correction 0.181432 Eh
Thermal correction to Energy 0.195261 Eh
Thermal correction to Enthalpy 0.196205 Eh
Thermal correction to Gibbs Free Energy 0.139560 Eh
Sum of electronic and zero-point Energies -1139.611127 Eh
Sum of electronic and thermal Energies -1139.597299 Eh
Sum of electronic and thermal Enthalpies -1139.596354 Eh
Sum of electronic and thermal Free Energies -1139.652999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7402 1.0538 0.0005 5.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0150 -85.5279 -102.3196 -0.9754 0.0436 -0.0506

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