GENERAL INFO

Title: 000024307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 3 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: -1159.64027250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5806 0.3287 -0.0144 2.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5838 -110.7031 -100.6489 19.0734 0.4398 2.0310

JOB |

Energies

Energy Value Units
SCF Done: -1159.64028732 Eh
Zero-point correction 0.168795 Eh
Thermal correction to Energy 0.182760 Eh
Thermal correction to Enthalpy 0.183704 Eh
Thermal correction to Gibbs Free Energy 0.124337 Eh
Sum of electronic and zero-point Energies -1159.471492 Eh
Sum of electronic and thermal Energies -1159.457527 Eh
Sum of electronic and thermal Enthalpies -1159.456583 Eh
Sum of electronic and thermal Free Energies -1159.515951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6003 0.0626 -0.0476 2.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0218 -106.1316 -101.1579 20.3535 -1.7553 2.8264

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