GENERAL INFO

Title: 000226585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN4O2
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: -1408.86179726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8946 -1.5864 -4.3564 10.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8747 -122.6944 -144.5986 -19.2509 -11.5283 0.1089

JOB |

Energies

Energy Value Units
SCF Done: -1408.86185649 Eh
Zero-point correction 0.284652 Eh
Thermal correction to Energy 0.303862 Eh
Thermal correction to Enthalpy 0.304806 Eh
Thermal correction to Gibbs Free Energy 0.236070 Eh
Sum of electronic and zero-point Energies -1408.577205 Eh
Sum of electronic and thermal Energies -1408.557994 Eh
Sum of electronic and thermal Enthalpies -1408.557050 Eh
Sum of electronic and thermal Free Energies -1408.625787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7729 0.7635 -4.8022 10.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1524 -130.5105 -130.7380 -5.7996 19.5196 -17.7283

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