GENERAL INFO

Title: 000128662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67617
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: -1234.73291144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8183 -3.3632 0.3230 3.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0573 -101.7267 -106.1344 15.5280 -1.9988 -3.5887

JOB |

Energies

Energy Value Units
SCF Done: -1234.73292767 Eh
Zero-point correction 0.169563 Eh
Thermal correction to Energy 0.185551 Eh
Thermal correction to Enthalpy 0.186495 Eh
Thermal correction to Gibbs Free Energy 0.121754 Eh
Sum of electronic and zero-point Energies -1234.563364 Eh
Sum of electronic and thermal Energies -1234.547377 Eh
Sum of electronic and thermal Enthalpies -1234.546433 Eh
Sum of electronic and thermal Free Energies -1234.611174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0457 -3.2748 -0.5158 3.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2131 -102.6223 -107.3791 18.0969 1.2484 -1.4890

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