GENERAL INFO

Title: 000237099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144759
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: -1084.51790585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4523 -1.9549 0.0008 4.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5379 -90.2746 -98.1028 -8.3028 0.0051 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1084.51792976 Eh
Zero-point correction 0.165457 Eh
Thermal correction to Energy 0.177134 Eh
Thermal correction to Enthalpy 0.178078 Eh
Thermal correction to Gibbs Free Energy 0.126383 Eh
Sum of electronic and zero-point Energies -1084.352472 Eh
Sum of electronic and thermal Energies -1084.340795 Eh
Sum of electronic and thermal Enthalpies -1084.339851 Eh
Sum of electronic and thermal Free Energies -1084.391547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5182 1.7976 -0.0005 4.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2081 -90.4558 -98.1034 9.1587 -0.0037 0.0002

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