GENERAL INFO

Title: 000275981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21Cl2N5O2
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: -2003.21498946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6382 -4.8322 -0.0720 4.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4953 -166.3509 -169.8349 -18.4540 -1.2362 4.3500

JOB |

Energies

Energy Value Units
SCF Done: -2003.21492380 Eh
Zero-point correction 0.367319 Eh
Thermal correction to Energy 0.393966 Eh
Thermal correction to Enthalpy 0.394910 Eh
Thermal correction to Gibbs Free Energy 0.306337 Eh
Sum of electronic and zero-point Energies -2002.847605 Eh
Sum of electronic and thermal Energies -2002.820958 Eh
Sum of electronic and thermal Enthalpies -2002.820014 Eh
Sum of electronic and thermal Free Energies -2002.908587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6669 4.6950 1.1287 4.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5421 -168.5474 -167.3538 20.5214 5.6073 5.5020

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