GENERAL INFO

Title: 000099593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 N 5 O 2
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: -1810.57218379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9108 -0.6006 -0.1675 4.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0770 -118.7709 -141.2946 6.4637 3.9221 6.4071

JOB |

Energies

Energy Value Units
SCF Done: -1810.57207354 Eh
Zero-point correction 0.295427 Eh
Thermal correction to Energy 0.318223 Eh
Thermal correction to Enthalpy 0.319168 Eh
Thermal correction to Gibbs Free Energy 0.239440 Eh
Sum of electronic and zero-point Energies -1810.276646 Eh
Sum of electronic and thermal Energies -1810.253850 Eh
Sum of electronic and thermal Enthalpies -1810.252906 Eh
Sum of electronic and thermal Free Energies -1810.332634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7127 -1.4795 0.3200 4.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8450 -118.3470 -140.8036 -0.7745 2.6785 -7.5481

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