GENERAL INFO

Title: 000284935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O
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: -1085.65796629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0564 1.0552 3.3980 5.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2176 -94.1171 -95.6122 5.6597 6.9335 -3.6592

JOB |

Energies

Energy Value Units
SCF Done: -1085.65798297 Eh
Zero-point correction 0.186006 Eh
Thermal correction to Energy 0.199789 Eh
Thermal correction to Enthalpy 0.200733 Eh
Thermal correction to Gibbs Free Energy 0.143148 Eh
Sum of electronic and zero-point Energies -1085.471977 Eh
Sum of electronic and thermal Energies -1085.458194 Eh
Sum of electronic and thermal Enthalpies -1085.457250 Eh
Sum of electronic and thermal Free Energies -1085.514835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5841 1.0772 -2.6347 5.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2005 -90.9596 -95.4119 -0.8504 -7.0763 -0.8570

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