GENERAL INFO

Title: 000186733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 3 O 3
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: -1234.83171712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4692 -1.3282 -0.3237 5.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8809 -112.1901 -103.1558 -1.2536 -0.0788 -10.3933

JOB |

Energies

Energy Value Units
SCF Done: -1234.83170395 Eh
Zero-point correction 0.172858 Eh
Thermal correction to Energy 0.187957 Eh
Thermal correction to Enthalpy 0.188901 Eh
Thermal correction to Gibbs Free Energy 0.128875 Eh
Sum of electronic and zero-point Energies -1234.658846 Eh
Sum of electronic and thermal Energies -1234.643747 Eh
Sum of electronic and thermal Enthalpies -1234.642803 Eh
Sum of electronic and thermal Free Energies -1234.702829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4649 1.3602 -0.2550 5.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4335 -114.8184 -100.4576 -1.9590 0.5044 8.6650

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