GENERAL INFO

Title: 000284825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17Cl2N5O
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: -2001.78676846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9081 -1.6199 -1.2582 2.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6280 -151.7214 -177.3175 22.6904 29.1852 6.1409

JOB |

Energies

Energy Value Units
SCF Done: -2001.78671877 Eh
Zero-point correction 0.329067 Eh
Thermal correction to Energy 0.352978 Eh
Thermal correction to Enthalpy 0.353923 Eh
Thermal correction to Gibbs Free Energy 0.271508 Eh
Sum of electronic and zero-point Energies -2001.457652 Eh
Sum of electronic and thermal Energies -2001.433740 Eh
Sum of electronic and thermal Enthalpies -2001.432796 Eh
Sum of electronic and thermal Free Energies -2001.515211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9708 -1.9681 -0.4649 2.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6935 -157.3346 -168.5613 -37.1772 -0.2641 10.7475

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