GENERAL INFO

Title: 000256199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163192
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: -1140.75583737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7602 -0.0630 0.0272 6.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0662 -101.4755 -106.3524 -3.9409 0.7285 -3.4108

JOB |

Energies

Energy Value Units
SCF Done: -1140.75585118 Eh
Zero-point correction 0.188379 Eh
Thermal correction to Energy 0.201367 Eh
Thermal correction to Enthalpy 0.202311 Eh
Thermal correction to Gibbs Free Energy 0.147269 Eh
Sum of electronic and zero-point Energies -1140.567472 Eh
Sum of electronic and thermal Energies -1140.554484 Eh
Sum of electronic and thermal Enthalpies -1140.553540 Eh
Sum of electronic and thermal Free Energies -1140.608582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7584 -0.1693 -0.0370 6.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9977 -101.0553 -106.5254 3.4505 -0.5422 -3.2978

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