GENERAL INFO

Title: 000286593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14ClN5
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: -1122.34975010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1936 0.3216 -0.6918 0.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3264 -102.5675 -101.1744 12.7461 -0.1153 1.9642

JOB |

Energies

Energy Value Units
SCF Done: -1122.34973401 Eh
Zero-point correction 0.240215 Eh
Thermal correction to Energy 0.254707 Eh
Thermal correction to Enthalpy 0.255651 Eh
Thermal correction to Gibbs Free Energy 0.196332 Eh
Sum of electronic and zero-point Energies -1122.109519 Eh
Sum of electronic and thermal Energies -1122.095027 Eh
Sum of electronic and thermal Enthalpies -1122.094083 Eh
Sum of electronic and thermal Free Energies -1122.153402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1958 -0.2246 0.7284 0.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8148 -101.8135 -101.7793 -12.7310 2.3101 2.1054

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