GENERAL INFO

Title: 000295727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN3O
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: -1163.01254616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2286 -0.3329 -1.0538 2.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4570 -104.0505 -107.7355 -3.2177 4.4530 -3.4593

JOB |

Energies

Energy Value Units
SCF Done: -1163.01255548 Eh
Zero-point correction 0.220160 Eh
Thermal correction to Energy 0.235210 Eh
Thermal correction to Enthalpy 0.236155 Eh
Thermal correction to Gibbs Free Energy 0.176606 Eh
Sum of electronic and zero-point Energies -1162.792395 Eh
Sum of electronic and thermal Energies -1162.777345 Eh
Sum of electronic and thermal Enthalpies -1162.776401 Eh
Sum of electronic and thermal Free Energies -1162.835949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1464 -0.4779 1.1629 2.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7001 -104.1856 -107.4990 3.4149 4.5331 3.3281

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