GENERAL INFO

Title: 000242536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN6
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: -1214.52467667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7469 4.3300 -0.2352 5.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7174 -91.8680 -116.9941 3.1998 -1.6507 0.0668

JOB |

Energies

Energy Value Units
SCF Done: -1214.52466819 Eh
Zero-point correction 0.238767 Eh
Thermal correction to Energy 0.256173 Eh
Thermal correction to Enthalpy 0.257117 Eh
Thermal correction to Gibbs Free Energy 0.193555 Eh
Sum of electronic and zero-point Energies -1214.285901 Eh
Sum of electronic and thermal Energies -1214.268495 Eh
Sum of electronic and thermal Enthalpies -1214.267551 Eh
Sum of electronic and thermal Free Energies -1214.331113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2179 -3.8795 0.0138 5.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8013 -91.1200 -117.1075 -4.9458 0.0144 -0.0073

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