GENERAL INFO

Title: 000262034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4
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: -1140.69614244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3625 0.0401 -0.0060 6.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2386 -107.5861 -100.0137 5.7899 0.0189 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -1140.69615144 Eh
Zero-point correction 0.188124 Eh
Thermal correction to Energy 0.201493 Eh
Thermal correction to Enthalpy 0.202437 Eh
Thermal correction to Gibbs Free Energy 0.145915 Eh
Sum of electronic and zero-point Energies -1140.508027 Eh
Sum of electronic and thermal Energies -1140.494658 Eh
Sum of electronic and thermal Enthalpies -1140.493714 Eh
Sum of electronic and thermal Free Energies -1140.550237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3597 -0.1887 -0.0043 6.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5587 -107.3584 -100.0137 5.0424 0.0009 -0.0031

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