GENERAL INFO

Title: 000250164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN3
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: -1009.26609617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9517 3.7196 -2.0585 4.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0036 -102.6376 -90.0805 4.4537 -0.9093 0.7240

JOB |

Energies

Energy Value Units
SCF Done: -1009.26609143 Eh
Zero-point correction 0.159426 Eh
Thermal correction to Energy 0.170735 Eh
Thermal correction to Enthalpy 0.171679 Eh
Thermal correction to Gibbs Free Energy 0.121598 Eh
Sum of electronic and zero-point Energies -1009.106666 Eh
Sum of electronic and thermal Energies -1009.095356 Eh
Sum of electronic and thermal Enthalpies -1009.094412 Eh
Sum of electronic and thermal Free Energies -1009.144493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4102 -3.6367 1.6872 4.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8525 -102.0508 -89.6104 -10.7013 -1.2620 -0.5495

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