GENERAL INFO

Title: 000235436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClN3O
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: -1165.40852577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3219 3.6850 0.4120 6.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8541 -102.6398 -110.7532 0.1108 -4.9846 2.9143

JOB |

Energies

Energy Value Units
SCF Done: -1165.40853189 Eh
Zero-point correction 0.267403 Eh
Thermal correction to Energy 0.283606 Eh
Thermal correction to Enthalpy 0.284551 Eh
Thermal correction to Gibbs Free Energy 0.221645 Eh
Sum of electronic and zero-point Energies -1165.141129 Eh
Sum of electronic and thermal Energies -1165.124925 Eh
Sum of electronic and thermal Enthalpies -1165.123981 Eh
Sum of electronic and thermal Free Energies -1165.186887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3200 -3.7071 -0.1688 6.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6894 -102.7233 -110.5272 -0.7997 4.6071 2.8827

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