GENERAL INFO

Title: 000063885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 3 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: -1046.48074933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0542 -2.2456 0.5293 3.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7914 -94.7881 -86.5116 0.1739 -1.6027 0.7451

JOB |

Energies

Energy Value Units
SCF Done: -1046.48075610 Eh
Zero-point correction 0.160708 Eh
Thermal correction to Energy 0.172595 Eh
Thermal correction to Enthalpy 0.173539 Eh
Thermal correction to Gibbs Free Energy 0.122150 Eh
Sum of electronic and zero-point Energies -1046.320048 Eh
Sum of electronic and thermal Energies -1046.308161 Eh
Sum of electronic and thermal Enthalpies -1046.307217 Eh
Sum of electronic and thermal Free Energies -1046.358606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1559 2.0668 0.7889 3.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9034 -93.8120 -86.6450 0.2052 1.8141 -1.4688

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