GENERAL INFO

Title: 000058670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 5 O 3
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: -1617.74779100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3846 8.7500 -0.4772 8.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0400 -163.7797 -159.0798 11.4503 -0.5078 -0.4924

JOB |

Energies

Energy Value Units
SCF Done: -1617.74786668 Eh
Zero-point correction 0.358502 Eh
Thermal correction to Energy 0.382706 Eh
Thermal correction to Enthalpy 0.383650 Eh
Thermal correction to Gibbs Free Energy 0.303406 Eh
Sum of electronic and zero-point Energies -1617.389365 Eh
Sum of electronic and thermal Energies -1617.365161 Eh
Sum of electronic and thermal Enthalpies -1617.364217 Eh
Sum of electronic and thermal Free Energies -1617.444460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8525 -8.3721 0.6899 8.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1055 -164.1635 -159.0743 -6.5368 1.0550 -0.3687

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