GENERAL INFO

Title: 000227601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN3O
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: -1084.50020505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8413 1.0487 -0.1853 3.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7707 -99.2319 -98.0246 5.7665 0.1132 -0.5658

JOB |

Energies

Energy Value Units
SCF Done: -1084.50022771 Eh
Zero-point correction 0.165250 Eh
Thermal correction to Energy 0.177855 Eh
Thermal correction to Enthalpy 0.178800 Eh
Thermal correction to Gibbs Free Energy 0.124722 Eh
Sum of electronic and zero-point Energies -1084.334978 Eh
Sum of electronic and thermal Energies -1084.322372 Eh
Sum of electronic and thermal Enthalpies -1084.321428 Eh
Sum of electronic and thermal Free Energies -1084.375506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9477 -0.5501 -0.0054 3.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4797 -97.0742 -98.1952 11.5568 -0.4088 0.7262

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