GENERAL INFO

Title: 000261744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClN4
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: -1143.15833754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9159 -3.6982 -2.8366 5.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3227 -100.3711 -104.6409 -10.4987 -4.3028 4.1212

JOB |

Energies

Energy Value Units
SCF Done: -1143.15831156 Eh
Zero-point correction 0.233895 Eh
Thermal correction to Energy 0.249557 Eh
Thermal correction to Enthalpy 0.250501 Eh
Thermal correction to Gibbs Free Energy 0.186582 Eh
Sum of electronic and zero-point Energies -1142.924416 Eh
Sum of electronic and thermal Energies -1142.908755 Eh
Sum of electronic and thermal Enthalpies -1142.907810 Eh
Sum of electronic and thermal Free Energies -1142.971729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4802 3.6519 -2.1871 5.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4147 -97.4556 -105.3627 -7.2666 1.1072 -4.1790

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