GENERAL INFO

Title: 000143073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1122.66454639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9356 1.6384 1.5890 3.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5029 -95.4508 -98.8195 -14.5137 -9.5007 -4.6451

JOB |

Energies

Energy Value Units
SCF Done: -1122.66455140 Eh
Zero-point correction 0.181258 Eh
Thermal correction to Energy 0.196260 Eh
Thermal correction to Enthalpy 0.197204 Eh
Thermal correction to Gibbs Free Energy 0.136228 Eh
Sum of electronic and zero-point Energies -1122.483293 Eh
Sum of electronic and thermal Energies -1122.468292 Eh
Sum of electronic and thermal Enthalpies -1122.467348 Eh
Sum of electronic and thermal Free Energies -1122.528323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9324 2.2860 -0.0692 3.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0182 -102.3435 -93.5332 18.6057 -0.1952 0.8992

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